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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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_570-03b60649/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_570-03b60649/inputs/seq.fa: 2 curr_seq: _UUCAACUUAAAGUCACCAGCU_ curr_seq: _AGCUGGUGACUUUAAGUUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAACUUAAAGUCACCAGCU chainId: B, chainSeq: AGCUGGUGACUUUAAGUUGAA 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: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.944871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.944871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328657 (E_RNA) where: Base-Base interactions energy: -3.449 where: short stacking energy: -3.449 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: 754.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -374.830167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586503 (E_RNA) where: Base-Base interactions energy: -269.495 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.548 local terms energy: -113.215831 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -355.143989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.143989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.569842 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.060 local terms energy: -111.651058 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -356.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.438988 (E_RNA) where: Base-Base interactions energy: -246.202 where: short stacking energy: -89.963 Base-Backbone interact. energy: 0.024 local terms energy: -120.259635 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.717960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.717960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.736319 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.022 local terms energy: -98.410406 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -348.864658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.864658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.006208 (E_RNA) where: Base-Base interactions energy: -242.466 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.605 local terms energy: -120.660965 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -301.328013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.328013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491594 (E_RNA) where: Base-Base interactions energy: -216.280 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.123 local terms energy: -97.499057 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 12.164 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -298.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.194596 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -74.306 Base-Backbone interact. energy: 0.038 local terms energy: -85.688461 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 11.996 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -238.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.236549 (E_RNA) where: Base-Base interactions energy: -161.118 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.202 local terms energy: -89.915733 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 13.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -288.912951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.912951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036624 (E_RNA) where: Base-Base interactions energy: -213.533 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.162 local terms energy: -96.772388 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 20.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -337.513302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.164312 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -88.449 Base-Backbone interact. energy: 1.761 local terms energy: -95.225713 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -384.295291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.295291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.927401 (E_RNA) where: Base-Base interactions energy: -283.817 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.158 local terms energy: -106.934818 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.370609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.370609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.482672 (E_RNA) where: Base-Base interactions energy: -317.075 where: short stacking energy: -104.102 Base-Backbone interact. energy: -1.118 local terms energy: -121.289180 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -360.582969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399860 (E_RNA) where: Base-Base interactions energy: -266.364 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.088 local terms energy: -99.948134 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -396.645282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.645282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.622202 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.406 local terms energy: -111.408261 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -1.276 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.886550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.886550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.367125 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.312 local terms energy: -87.088476 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -350.878373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.878373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904987 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.571 local terms energy: -111.396562 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -358.524074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545735 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -95.972 Base-Backbone interact. energy: -0.065 local terms energy: -111.253504 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -367.031185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.031185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.550529 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.915 local terms energy: -118.159843 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -322.943868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.943868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.290471 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -82.098 Base-Backbone interact. energy: 0.516 local terms energy: -101.081826 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -351.047541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.770142 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.127 local terms energy: -91.812735 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -451.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469564 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.246 local terms energy: -124.810303 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -405.358944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.358944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.676973 (E_RNA) where: Base-Base interactions energy: -305.280 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.318 local terms energy: -107.932969 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -425.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.855769 (E_RNA) where: Base-Base interactions energy: -310.548 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.066 local terms energy: -119.241654 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -351.795944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.450547 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.086 local terms energy: -98.510485 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 4.655 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.096283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855629 (E_RNA) where: Base-Base interactions energy: -309.096 where: short stacking energy: -106.349 Base-Backbone interact. energy: 2.555 local terms energy: -121.314735 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 8.759 (S_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: -348.657525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.657525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.950927 (E_RNA) where: Base-Base interactions energy: -259.011 where: short stacking energy: -97.922 Base-Backbone interact. energy: 0.961 local terms energy: -104.012615 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 13.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -444.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.490020 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.446 local terms energy: -126.073525 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -451.789893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620978 (E_RNA) where: Base-Base interactions energy: -335.054 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.007 local terms energy: -118.559368 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -362.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287211 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.494 local terms energy: -108.824953 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -377.114406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300213 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.110 local terms energy: -116.367171 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -457.131625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.503320 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.112 local terms energy: -122.451365 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -439.239094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.239094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.851802 (E_RNA) where: Base-Base interactions energy: -330.316 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.583 local terms energy: -114.952046 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -395.493996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.493996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011393 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.049 local terms energy: -105.164511 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -432.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.021221 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -113.854 Base-Backbone interact. energy: -1.117 local terms energy: -118.047046 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -364.317592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.187200 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.273 local terms energy: -112.804837 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -468.341898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.341898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.652103 (E_RNA) where: Base-Base interactions energy: -342.411 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.191 local terms energy: -130.049693 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -372.718867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148653 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.336 local terms energy: -101.811628 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -471.181382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.599329 (E_RNA) where: Base-Base interactions energy: -348.527 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.023 local terms energy: -125.049538 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -386.566194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503387 (E_RNA) where: Base-Base interactions energy: -277.167 where: short stacking energy: -97.232 Base-Backbone interact. energy: -0.200 local terms energy: -115.136494 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -26.301 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -366.166406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031675 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.333 local terms energy: -108.397467 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 8.865 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -448.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.923223 (E_RNA) where: Base-Base interactions energy: -326.982 where: short stacking energy: -102.995 Base-Backbone interact. energy: -1.166 local terms energy: -125.774926 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -441.810860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.810860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.461394 (E_RNA) where: Base-Base interactions energy: -316.911 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.864 local terms energy: -128.686587 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -443.195756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.320299 (E_RNA) where: Base-Base interactions energy: -328.035 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.193 local terms energy: -119.092469 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -400.319900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.319900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.753103 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.605 local terms energy: -106.482146 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -465.228712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.250548 (E_RNA) where: Base-Base interactions energy: -344.226 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.176 local terms energy: -123.848325 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -35.494 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -353.202039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.202039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.607371 (E_RNA) where: Base-Base interactions energy: -244.556 where: short stacking energy: -80.355 Base-Backbone interact. energy: -1.572 local terms energy: -119.479582 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -477.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.995119 (E_RNA) where: Base-Base interactions energy: -344.916 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.088 local terms energy: -133.990799 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -40.115 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -402.190618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.190618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.613316 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -107.762 Base-Backbone interact. energy: -1.049 local terms energy: -117.071803 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -398.565875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.565875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.763865 (E_RNA) where: Base-Base interactions energy: -303.819 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.470 local terms energy: -101.475004 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -415.155846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.155846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391475 (E_RNA) where: Base-Base interactions energy: -316.555 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.272 local terms energy: -102.689756 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -468.929158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981959 (E_RNA) where: Base-Base interactions energy: -347.594 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.522 local terms energy: -122.865160 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.984 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -445.098777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.098777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463871 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -112.009 Base-Backbone interact. energy: -1.530 local terms energy: -120.464685 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -450.379858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.379858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.062757 (E_RNA) where: Base-Base interactions energy: -325.497 where: short stacking energy: -108.337 Base-Backbone interact. energy: -1.371 local terms energy: -128.194034 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 4.683 (S_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: 7 Temperature: 1.050000 Total energy: -483.755183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.755183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627557 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.312 local terms energy: -131.531060 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.938 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -398.596448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222215 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.835 local terms energy: -82.937030 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 5.626 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -484.375047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.375047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262525 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.005 local terms energy: -132.220990 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -342.158256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.158256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704652 (E_RNA) where: Base-Base interactions energy: -233.485 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.832 local terms energy: -120.388278 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -22.604 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -402.711842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.711842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510621 (E_RNA) where: Base-Base interactions energy: -291.088 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.173 local terms energy: -119.249130 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -429.368192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.368192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.418163 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.202 local terms energy: -110.951119 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -404.069095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.069095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.617063 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.530 local terms energy: -101.150635 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -475.211707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169127 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -125.142 Base-Backbone interact. energy: -1.183 local terms energy: -119.666516 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -448.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.697756 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -96.206 Base-Backbone interact. energy: 0.293 local terms energy: -126.373785 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 4.530 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -488.538799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.943843 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -127.586 Base-Backbone interact. energy: -0.177 local terms energy: -142.317549 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -459.266852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167869 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.811 local terms energy: -130.870150 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 3.901 (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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -476.715332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232124 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.095 local terms energy: -125.022186 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -38.245 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -401.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.022284 (E_RNA) where: Base-Base interactions energy: -301.992 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.415 local terms energy: -106.614847 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -421.507663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.507663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.534242 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -102.850 Base-Backbone interact. energy: 0.265 local terms energy: -122.112128 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -365.296825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.339778 (E_RNA) where: Base-Base interactions energy: -270.870 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.168 local terms energy: -107.176920 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -458.729630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.887124 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.238 local terms energy: -115.405710 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -385.101610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.550064 (E_RNA) where: Base-Base interactions energy: -287.184 where: short stacking energy: -104.270 Base-Backbone interact. energy: 0.626 local terms energy: -106.991897 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -455.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.855901 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -127.774 Base-Backbone interact. energy: -1.862 local terms energy: -124.730666 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 8.163 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -495.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071200 (E_RNA) where: Base-Base interactions energy: -363.290 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.465 local terms energy: -136.458036 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -438.107105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.107105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.468241 (E_RNA) where: Base-Base interactions energy: -324.931 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.077 local terms energy: -116.762497 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -489.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223049 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.177 local terms energy: -122.549994 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -38.856 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -457.674146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.674146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.130822 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -119.922 Base-Backbone interact. energy: 1.717 local terms energy: -118.086869 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -436.935319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.935319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.839091 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -110.681 Base-Backbone interact. energy: 1.741 local terms energy: -112.658713 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -417.836733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.836733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.362684 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.227 local terms energy: -119.414678 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 8.526 (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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -461.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.443912 (E_RNA) where: Base-Base interactions energy: -347.306 where: short stacking energy: -120.340 Base-Backbone interact. energy: -1.067 local terms energy: -121.071174 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 7.630 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -363.163053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596725 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.473 local terms energy: -108.413926 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -401.761928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.761928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.714465 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.325 local terms energy: -91.269143 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -26.163 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -511.169510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502807 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.084 local terms energy: -129.976407 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -32.648 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -456.083900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.129396 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -118.731 Base-Backbone interact. energy: -1.188 local terms energy: -127.768696 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -502.142812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707890 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.203 local terms energy: -129.248822 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -424.257897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.257897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.704003 (E_RNA) where: Base-Base interactions energy: -317.366 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.494 local terms energy: -116.844653 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 10.446 (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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -479.467042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.467042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.968205 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -124.862 Base-Backbone interact. energy: 2.459 local terms energy: -139.339451 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.170274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372566 (E_RNA) where: Base-Base interactions energy: -327.108 where: short stacking energy: -109.762 Base-Backbone interact. energy: 2.017 local terms energy: -116.281395 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 2.202 (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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012102 (E_RNA) where: Base-Base interactions energy: -339.143 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.310 local terms energy: -136.559361 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -398.235366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.235366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.080635 (E_RNA) where: Base-Base interactions energy: -289.142 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.728 local terms energy: -119.210271 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -430.274867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.274867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.856142 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.124 local terms energy: -111.147827 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -371.203546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.203546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312563 (E_RNA) where: Base-Base interactions energy: -272.025 where: short stacking energy: -102.880 Base-Backbone interact. energy: -0.497 local terms energy: -107.789774 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -515.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.552165 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.268 local terms energy: -148.173262 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -507.341712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020140 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.225 local terms energy: -138.732216 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -35.372 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -432.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.930764 (E_RNA) where: Base-Base interactions energy: -311.075 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.278 local terms energy: -131.577382 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -501.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.673468 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.677 local terms energy: -130.252670 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -415.705129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.938881 (E_RNA) where: Base-Base interactions energy: -308.684 where: short stacking energy: -110.265 Base-Backbone interact. energy: -2.041 local terms energy: -112.213700 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -491.100491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093892 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -136.825 Base-Backbone interact. energy: -1.319 local terms energy: -132.575467 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -447.762519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.213790 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -109.032 Base-Backbone interact. energy: 0.261 local terms energy: -120.978609 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -450.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262266 (E_RNA) where: Base-Base interactions energy: -325.346 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.133 local terms energy: -130.782765 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -376.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.679707 (E_RNA) where: Base-Base interactions energy: -288.542 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.611 local terms energy: -95.526580 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -336.325343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.954980 (E_RNA) where: Base-Base interactions energy: -234.400 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.661 local terms energy: -120.893931 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 19.630 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -519.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163597 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.201 local terms energy: -129.300921 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -515.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635341 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.036 local terms energy: -137.178960 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 2.008 (S_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: 12 Temperature: 1.000000 Total energy: -524.006366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883993 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.406 local terms energy: -139.468303 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -419.749991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.749991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.763532 (E_RNA) where: Base-Base interactions energy: -309.041 where: short stacking energy: -122.835 Base-Backbone interact. energy: 0.255 local terms energy: -121.977217 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 11.014 (S_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: 12 Temperature: 1.100000 Total energy: -507.041175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639380 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.181 local terms energy: -125.405363 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.750 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: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -401.055708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.055708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.054507 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.249 local terms energy: -104.767930 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -24.386 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -450.228815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.228815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.088493 (E_RNA) where: Base-Base interactions energy: -336.001 where: short stacking energy: -127.100 Base-Backbone interact. energy: 1.287 local terms energy: -122.375207 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 6.860 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -455.233708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289852 (E_RNA) where: Base-Base interactions energy: -330.554 where: short stacking energy: -119.424 Base-Backbone interact. energy: 4.787 local terms energy: -132.523107 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -370.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.062786 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -109.837 Base-Backbone interact. energy: 1.073 local terms energy: -95.678586 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -329.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.341977 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.633 local terms energy: -106.970239 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -519.278148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025700 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.078 local terms energy: -145.445520 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -516.433829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.770750 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -130.984 Base-Backbone interact. energy: -0.533 local terms energy: -139.213751 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -507.492600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.492600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174931 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.008 local terms energy: -134.249085 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 1.682 (S_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: 13 Temperature: 1.050000 Total energy: -508.316137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.316137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.489080 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.256 local terms energy: -138.037122 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.173 (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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -421.128752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.128752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.363599 (E_RNA) where: Base-Base interactions energy: -310.497 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.309 local terms energy: -119.558215 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 9.235 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -467.304644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.304644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.353938 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.064 local terms energy: -118.513574 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -34.107 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -388.266747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.266747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917814 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.783 local terms energy: -96.937664 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -444.001302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151986 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -125.349 Base-Backbone interact. energy: 0.685 local terms energy: -106.722580 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -367.923148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.923148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190891 (E_RNA) where: Base-Base interactions energy: -277.078 where: short stacking energy: -112.506 Base-Backbone interact. energy: 0.659 local terms energy: -106.771415 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 15.268 (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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -337.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.504926 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -89.784 Base-Backbone interact. energy: 0.139 local terms energy: -104.915081 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -524.429416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955097 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.089 local terms energy: -150.748452 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216098 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.924 local terms energy: -142.237365 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -38.238 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -506.218141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397226 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.877 local terms energy: -142.744025 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.829200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130531 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.020 local terms energy: -124.524384 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -468.450027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.450027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270442 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.116 local terms energy: -117.662685 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.820 (S_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: 14 Temperature: 1.150000 Total energy: -403.582783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.582783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.230122 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.163 local terms energy: -112.017258 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -460.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287897 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.316 local terms energy: -122.387453 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -376.688902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.355019 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.421 local terms energy: -104.324997 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 12.666 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -329.896338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.896338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.403908 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.987 local terms energy: -102.954191 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -371.157556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.157556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652085 (E_RNA) where: Base-Base interactions energy: -263.612 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.130 local terms energy: -121.909487 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -517.071808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.071808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496516 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.328 local terms energy: -155.988486 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -521.598076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204818 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.579 local terms energy: -140.394933 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -533.829385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043555 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.626 local terms energy: -135.674169 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -41.184 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -501.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935062 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.008 local terms energy: -135.397544 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -483.458870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590678 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.011 local terms energy: -137.736647 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -33.500 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -481.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056883 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -123.019 Base-Backbone interact. energy: 1.200 local terms energy: -138.711591 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -431.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.149952 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -109.781 Base-Backbone interact. energy: -0.336 local terms energy: -128.925678 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -363.010464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.348498 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.882 local terms energy: -103.434658 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 8.338 (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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -370.498904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.498904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342802 (E_RNA) where: Base-Base interactions energy: -277.706 where: short stacking energy: -93.980 Base-Backbone interact. energy: -0.549 local terms energy: -107.087959 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 14.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -354.760969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.760969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958737 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.811 local terms energy: -113.552604 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 11.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -515.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135839 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.174 local terms energy: -144.250610 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 5.139 (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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.191352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582549 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -151.853 Base-Backbone interact. energy: 0.009 local terms energy: -142.772092 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -530.548658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.548658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.612166 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.463 local terms energy: -135.887441 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.788 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -500.706936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324289 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.025 local terms energy: -127.754026 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -491.763387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.763387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568648 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.228 local terms energy: -127.760821 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.102651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.943863 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -130.254 Base-Backbone interact. energy: 3.501 local terms energy: -120.330863 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -424.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.518260 (E_RNA) where: Base-Base interactions energy: -317.773 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.609 local terms energy: -112.136645 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 5.662 (S_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: 16 Temperature: 1.250000 Total energy: -382.551583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.551583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877452 (E_RNA) where: Base-Base interactions energy: -268.802 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.656 local terms energy: -125.419752 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 12.326 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -337.192040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.192040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.656574 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -95.234 Base-Backbone interact. energy: 1.355 local terms energy: -105.252006 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -365.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.008499 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.668 local terms energy: -104.769140 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -25.496 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -508.418122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256666 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.519 local terms energy: -138.924616 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -530.102450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056292 (E_RNA) where: Base-Base interactions energy: -385.696 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.502 local terms energy: -145.680499 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -521.069023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860130 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.479 local terms energy: -140.784113 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -497.171830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578877 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -141.796 Base-Backbone interact. energy: 1.508 local terms energy: -128.358852 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -490.805222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.805222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046957 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -126.708 Base-Backbone interact. energy: 1.748 local terms energy: -129.141599 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -31.543 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -463.614099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580715 (E_RNA) where: Base-Base interactions energy: -353.780 where: short stacking energy: -131.358 Base-Backbone interact. energy: 4.764 local terms energy: -116.564586 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -33.183 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -431.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.228635 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.227 local terms energy: -107.332024 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -397.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.378158 (E_RNA) where: Base-Base interactions energy: -287.340 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.865 local terms energy: -117.173453 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -333.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038448 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -90.094 Base-Backbone interact. energy: -1.383 local terms energy: -109.680264 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -374.964153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.878935 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.325 local terms energy: -108.315455 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 8.915 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -539.038928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244493 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.649 local terms energy: -147.653562 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -511.432409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.100244 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.378 local terms energy: -147.927764 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -521.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.385979 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.833 local terms energy: -130.855921 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 5.001 (S_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: 18 Temperature: 1.050000 Total energy: -492.552749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472805 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.370 local terms energy: -125.697171 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 5.920 (S_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: 18 Temperature: 1.100000 Total energy: -484.402072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681062 (E_RNA) where: Base-Base interactions energy: -351.765 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.002 local terms energy: -136.126163 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -471.396684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.396684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.160894 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -125.059 Base-Backbone interact. energy: 0.301 local terms energy: -129.542108 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 2.764 (S_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: 18 Temperature: 1.200000 Total energy: -425.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.027381 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -124.813 Base-Backbone interact. energy: 3.937 local terms energy: -115.354727 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 9.932 (S_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: 18 Temperature: 1.250000 Total energy: -408.541295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.823284 (E_RNA) where: Base-Base interactions energy: -289.620 where: short stacking energy: -103.193 Base-Backbone interact. energy: 0.571 local terms energy: -129.773816 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 10.282 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -409.241704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.367239 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.102 local terms energy: -102.666271 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 8.126 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -341.726594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.304605 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -100.847 Base-Backbone interact. energy: -1.388 local terms energy: -116.492673 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -548.791241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.202613 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.546 local terms energy: -146.458097 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -40.399 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -534.033797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.255058 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -154.209 Base-Backbone interact. energy: 0.623 local terms energy: -143.383336 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 5.221 (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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -515.327301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808144 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.715 local terms energy: -151.000574 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 8.481 (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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -496.472493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630994 (E_RNA) where: Base-Base interactions energy: -370.281 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.374 local terms energy: -129.226094 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -495.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.364367 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.269 local terms energy: -127.164724 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -468.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.857730 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.240 local terms energy: -125.924776 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.695569 (E_RNA) where: Base-Base interactions energy: -328.752 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.896 local terms energy: -117.047460 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 7.051 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -436.133850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.133850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.209256 (E_RNA) where: Base-Base interactions energy: -315.431 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.123 local terms energy: -126.745933 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -396.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.581309 (E_RNA) where: Base-Base interactions energy: -294.822 where: short stacking energy: -106.873 Base-Backbone interact. energy: 1.126 local terms energy: -117.884784 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 15.108 (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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -375.925200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243194 (E_RNA) where: Base-Base interactions energy: -280.365 where: short stacking energy: -99.722 Base-Backbone interact. energy: 0.057 local terms energy: -105.934986 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -547.553113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863604 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.070 local terms energy: -155.174335 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -531.327685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514248 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -153.647 Base-Backbone interact. energy: -1.338 local terms energy: -139.012919 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.187 (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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -511.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804422 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -144.308 Base-Backbone interact. energy: 3.795 local terms energy: -149.253338 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 6.413 (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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -484.125473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.125473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008302 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -133.967 Base-Backbone interact. energy: 0.011 local terms energy: -130.149879 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -498.107849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339421 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.268 local terms energy: -137.061232 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.607 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -455.389873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.037774 (E_RNA) where: Base-Base interactions energy: -336.436 where: short stacking energy: -121.950 Base-Backbone interact. energy: 1.660 local terms energy: -122.260888 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 1.648 (S_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: -474.951395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.951395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641098 (E_RNA) where: Base-Base interactions energy: -355.618 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.117 local terms energy: -122.728072 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -437.390930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.390930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.243470 (E_RNA) where: Base-Base interactions energy: -345.010 where: short stacking energy: -122.557 Base-Backbone interact. energy: 1.898 local terms energy: -99.131286 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -8.452 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -420.851180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.851180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.895935 (E_RNA) where: Base-Base interactions energy: -308.613 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.843 local terms energy: -123.440200 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 12.045 (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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -372.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.562303 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -94.077 Base-Backbone interact. energy: 1.083 local terms energy: -104.501554 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -556.201929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424632 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.256 local terms energy: -148.486735 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -528.844367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227102 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -148.766 Base-Backbone interact. energy: -1.048 local terms energy: -142.381433 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 4.383 (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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -512.266311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.266311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034181 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.741 local terms energy: -139.105527 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -510.957152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.957152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735297 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.624 local terms energy: -145.754355 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 5.778 (S_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: 21 Temperature: 1.100000 Total energy: -458.614337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717361 (E_RNA) where: Base-Base interactions energy: -327.398 where: short stacking energy: -119.093 Base-Backbone interact. energy: 0.467 local terms energy: -137.672673 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -476.852070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.852070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781047 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.567 local terms energy: -114.859840 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -443.216681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720387 (E_RNA) where: Base-Base interactions energy: -323.241 where: short stacking energy: -118.685 Base-Backbone interact. energy: -1.184 local terms energy: -124.294696 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -32.041 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -441.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.397938 (E_RNA) where: Base-Base interactions energy: -319.759 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.987 local terms energy: -125.651544 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -394.332956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.332956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.839688 (E_RNA) where: Base-Base interactions energy: -285.394 where: short stacking energy: -111.289 Base-Backbone interact. energy: 0.374 local terms energy: -119.820076 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -362.177675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.177675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.788658 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.168 local terms energy: -105.034688 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -561.997248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471227 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.366 local terms energy: -153.508291 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -522.913973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560226 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -145.331 Base-Backbone interact. energy: -1.818 local terms energy: -143.747390 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 5.646 (S_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: 22 Temperature: 1.000000 Total energy: -513.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272989 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -142.213 Base-Backbone interact. energy: 1.339 local terms energy: -147.971422 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 4.216 (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: 22 Temperature: 1.050000 Total energy: -499.237254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.808672 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.245 local terms energy: -144.370873 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -490.808125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006821 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -130.809 Base-Backbone interact. energy: 2.879 local terms energy: -118.530592 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -471.039329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.039329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.086524 (E_RNA) where: Base-Base interactions energy: -342.112 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.098 local terms energy: -133.697442 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -438.000721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.000721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.236560 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -112.956 Base-Backbone interact. energy: 3.282 local terms energy: -118.346081 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -444.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344659 (E_RNA) where: Base-Base interactions energy: -317.030 where: short stacking energy: -115.706 Base-Backbone interact. energy: -2.713 local terms energy: -131.601499 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 7.089 (S_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: 22 Temperature: 1.300000 Total energy: -390.596236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.855340 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.191 local terms energy: -114.653490 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 11.259 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -381.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.585777 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -94.839 Base-Backbone interact. energy: -0.764 local terms energy: -116.809344 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.016380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396067 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.378 local terms energy: -153.206380 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -527.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468454 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.839 local terms energy: -138.424841 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.566 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -498.615135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.103684 (E_RNA) where: Base-Base interactions energy: -359.961 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.629 local terms energy: -141.513841 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -508.379969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.410221 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.403 local terms energy: -126.539311 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -495.909831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171916 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -137.416 Base-Backbone interact. energy: 0.726 local terms energy: -131.931126 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 6.262 (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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -444.379354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.379354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.896593 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.038 local terms energy: -119.261904 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -29.843 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.759621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.758615 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.222 local terms energy: -130.463710 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -409.703510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.699736 (E_RNA) where: Base-Base interactions energy: -302.092 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.055 local terms energy: -114.552787 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 6.996 (S_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: 23 Temperature: 1.300000 Total energy: -422.274401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.620175 (E_RNA) where: Base-Base interactions energy: -307.301 where: short stacking energy: -109.091 Base-Backbone interact. energy: -1.469 local terms energy: -121.850269 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -383.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.585444 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.899 local terms energy: -115.168719 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -534.975879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.975879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092670 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.288 local terms energy: -152.178645 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -40.726 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -548.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679277 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.427 local terms energy: -146.975793 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -518.313009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289090 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -136.359 Base-Backbone interact. energy: 1.902 local terms energy: -148.008536 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -486.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336326 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.691 local terms energy: -139.606341 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 9.495 (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: 24 Temperature: 1.100000 Total energy: -487.985511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173692 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.450 local terms energy: -133.198936 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -447.164829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.164829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.808868 (E_RNA) where: Base-Base interactions energy: -334.564 where: short stacking energy: -115.477 Base-Backbone interact. energy: 3.722 local terms energy: -118.967518 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -456.139800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.869918 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -131.218 Base-Backbone interact. energy: 1.986 local terms energy: -113.939456 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -33.450 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -398.519718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.519718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.879671 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -95.590 Base-Backbone interact. energy: -1.217 local terms energy: -123.577485 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -423.884209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.884209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.100118 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -113.281 Base-Backbone interact. energy: -1.282 local terms energy: -117.539356 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -372.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.077952 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.467 local terms energy: -108.426699 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 22.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -524.010045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.936836 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.446 local terms energy: -148.878546 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -557.659016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965883 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.320 local terms energy: -150.797431 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -520.974392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.974392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213991 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -139.748 Base-Backbone interact. energy: 0.325 local terms energy: -145.892252 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -500.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413643 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.910 local terms energy: -144.197989 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.615071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610651 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.042 local terms energy: -125.769866 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -446.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106483 (E_RNA) where: Base-Base interactions energy: -336.324 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.732 local terms energy: -114.050961 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -453.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625428 (E_RNA) where: Base-Base interactions energy: -344.593 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.204 local terms energy: -113.827928 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 5.427 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -414.050898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.050898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.108019 (E_RNA) where: Base-Base interactions energy: -304.849 where: short stacking energy: -105.184 Base-Backbone interact. energy: -1.397 local terms energy: -118.862128 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -400.967086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.967086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382573 (E_RNA) where: Base-Base interactions energy: -288.398 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.007 local terms energy: -117.977078 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -367.197484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.197484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.540211 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -101.488 Base-Backbone interact. energy: -1.693 local terms energy: -108.423270 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 14.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -556.919413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983769 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.618 local terms energy: -155.529137 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -532.404083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.404083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363361 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.328 local terms energy: -147.620019 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.771 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -511.763221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366351 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -133.335 Base-Backbone interact. energy: -1.122 local terms energy: -136.504510 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -513.150668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.150668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175649 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -136.051 Base-Backbone interact. energy: 1.562 local terms energy: -131.640074 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -464.334121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.334121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271426 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.369 local terms energy: -141.427492 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -485.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374389 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.147 local terms energy: -117.214148 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 3.486 (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: 26 Temperature: 1.200000 Total energy: -461.749275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.749275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.362092 (E_RNA) where: Base-Base interactions energy: -348.973 where: short stacking energy: -129.115 Base-Backbone interact. energy: 3.080 local terms energy: -119.469501 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -31.318 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -416.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.291420 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.581 local terms energy: -111.203704 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -386.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.937821 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -99.139 Base-Backbone interact. energy: -1.430 local terms energy: -117.685772 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -370.323722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.323722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314611 (E_RNA) where: Base-Base interactions energy: -283.159 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.963 local terms energy: -96.192936 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -553.375982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977896 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.352 local terms energy: -146.876978 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -43.259 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: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.726145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110877 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.059 local terms energy: -146.087304 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 4.385 (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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -538.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435805 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.318 local terms energy: -142.554968 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.299 (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: 27 Temperature: 1.050000 Total energy: -506.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810197 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.043 local terms energy: -129.743698 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.747 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -449.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.784393 (E_RNA) where: Base-Base interactions energy: -324.897 where: short stacking energy: -112.240 Base-Backbone interact. energy: -1.174 local terms energy: -125.713454 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -482.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618706 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -142.979 Base-Backbone interact. energy: 9.537 local terms energy: -131.972888 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -482.800053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.710100 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -129.765 Base-Backbone interact. energy: -1.412 local terms energy: -130.852699 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 4.910 (S_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: 27 Temperature: 1.250000 Total energy: -390.246962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.246962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.453572 (E_RNA) where: Base-Base interactions energy: -276.236 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.315 local terms energy: -126.903103 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 13.207 (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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -425.756556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.756556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.693582 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -124.044 Base-Backbone interact. energy: -2.138 local terms energy: -103.671463 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -32.963 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -393.061685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.183506 (E_RNA) where: Base-Base interactions energy: -290.785 where: short stacking energy: -98.201 Base-Backbone interact. energy: 1.047 local terms energy: -110.445656 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -559.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877929 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.182 local terms energy: -150.769997 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -509.530849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632090 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -136.920 Base-Backbone interact. energy: -2.248 local terms energy: -149.507350 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -513.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728274 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.616 local terms energy: -137.063667 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.426672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.426672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.068014 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.804 local terms energy: -138.302651 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -498.177227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.351273 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.141 local terms energy: -137.886903 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 3.174 (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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -441.255583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.255583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307533 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -119.065 Base-Backbone interact. energy: 0.238 local terms energy: -126.913826 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.355642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.355642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509407 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -140.870 Base-Backbone interact. energy: 1.307 local terms energy: -123.341392 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -396.897167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.897167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.607227 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -118.912 Base-Backbone interact. energy: 2.525 local terms energy: -116.028707 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 12.710 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -407.483887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.483887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.564364 (E_RNA) where: Base-Base interactions energy: -304.876 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.049 local terms energy: -109.638992 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -370.979262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.979262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219214 (E_RNA) where: Base-Base interactions energy: -284.287 where: short stacking energy: -103.019 Base-Backbone interact. energy: 3.982 local terms energy: -97.914951 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -555.439517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741317 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -151.326 Base-Backbone interact. energy: 0.998 local terms energy: -153.820589 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.556 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -525.465631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291788 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.197 local terms energy: -149.518061 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.807 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -507.788333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527392 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.664 local terms energy: -136.188512 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -506.412151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.310340 (E_RNA) where: Base-Base interactions energy: -368.276 where: short stacking energy: -129.917 Base-Backbone interact. energy: 0.192 local terms energy: -141.226317 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.898 (S_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: 29 Temperature: 1.100000 Total energy: -527.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583713 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.474 local terms energy: -143.916724 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -501.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.638557 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.117 local terms energy: -142.782474 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -449.950367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.950367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.916634 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.393 local terms energy: -132.105741 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -31.050 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -418.955036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.620885 (E_RNA) where: Base-Base interactions energy: -305.276 where: short stacking energy: -107.128 Base-Backbone interact. energy: 0.530 local terms energy: -120.875301 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -417.092953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.092953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.159062 (E_RNA) where: Base-Base interactions energy: -311.556 where: short stacking energy: -105.486 Base-Backbone interact. energy: 0.375 local terms energy: -109.978873 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -373.485084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.485084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172055 (E_RNA) where: Base-Base interactions energy: -270.255 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.293 local terms energy: -113.624114 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 10.687 (S_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: 30 Temperature: 0.900000 Total energy: -567.095176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503326 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.390 local terms energy: -162.056486 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -532.451858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864076 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.306 local terms energy: -147.670392 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -516.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541155 (E_RNA) where: Base-Base interactions energy: -381.401 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.102 local terms energy: -137.037643 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -516.771551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.090665 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -140.995 Base-Backbone interact. energy: -1.808 local terms energy: -139.797796 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -525.437962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576636 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -137.318 Base-Backbone interact. energy: 0.248 local terms energy: -131.450444 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.320 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -502.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819239 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -130.021 Base-Backbone interact. energy: 0.833 local terms energy: -142.057268 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -38.921 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -429.823953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.823953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.442239 (E_RNA) where: Base-Base interactions energy: -322.719 where: short stacking energy: -119.064 Base-Backbone interact. energy: -1.571 local terms energy: -115.151986 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 9.618 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -435.640997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.640997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357724 (E_RNA) where: Base-Base interactions energy: -323.098 where: short stacking energy: -116.704 Base-Backbone interact. energy: 3.526 local terms energy: -121.786166 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -473.424695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754357 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.201 local terms energy: -122.989541 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.121 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -387.952453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.952453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594757 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.589 local terms energy: -115.025787 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -567.197577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299283 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.479 local terms energy: -157.603424 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -521.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493022 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.319 local terms energy: -137.646506 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.676 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.628203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328941 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.159 local terms energy: -146.819756 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.509 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -525.492336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033021 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.197 local terms energy: -126.968101 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.178057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.178057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576558 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -136.697 Base-Backbone interact. energy: -1.587 local terms energy: -140.985301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -493.188835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.188835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658751 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -129.049 Base-Backbone interact. energy: 4.041 local terms energy: -142.591274 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.470 (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: 31 Temperature: 1.200000 Total energy: -411.401061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.924047 (E_RNA) where: Base-Base interactions energy: -304.593 where: short stacking energy: -112.653 Base-Backbone interact. energy: -1.363 local terms energy: -116.968154 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -497.457242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457162 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.273 local terms energy: -131.932549 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -437.308191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.308191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.697246 (E_RNA) where: Base-Base interactions energy: -327.613 where: short stacking energy: -114.331 Base-Backbone interact. energy: -1.035 local terms energy: -111.048993 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -371.086917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880058 (E_RNA) where: Base-Base interactions energy: -275.874 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.156 local terms energy: -103.850389 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -560.432218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848106 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.050 local terms energy: -156.537959 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.121 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: 32 Temperature: 0.950000 Total energy: -532.213567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422658 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -148.302 Base-Backbone interact. energy: 1.133 local terms energy: -138.171855 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -530.478559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902841 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -143.151 Base-Backbone interact. energy: 0.134 local terms energy: -144.457270 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.853 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -528.181637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620314 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.182 local terms energy: -141.122090 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -497.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.169701 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -131.845 Base-Backbone interact. energy: 1.277 local terms energy: -141.794225 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.243981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579176 (E_RNA) where: Base-Base interactions energy: -361.714 where: short stacking energy: -135.427 Base-Backbone interact. energy: 1.206 local terms energy: -142.951018 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -503.935405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382339 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.936 local terms energy: -112.865455 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -415.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.652449 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.633 local terms energy: -113.056390 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -440.388835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.271471 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.309 local terms energy: -121.910579 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -30.426 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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -326.393117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.640068 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.895 local terms energy: -95.986901 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -575.866496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149576 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.343 local terms energy: -165.557851 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.420 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -535.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996939 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -141.861 Base-Backbone interact. energy: 0.659 local terms energy: -154.636078 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -515.674381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204147 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -128.544 Base-Backbone interact. energy: 2.428 local terms energy: -145.603166 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -531.874741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208021 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.511 local terms energy: -145.912264 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.620040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.620040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952719 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -136.067 Base-Backbone interact. energy: -1.380 local terms energy: -144.632553 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -519.626002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.626002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.300717 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.143 local terms energy: -145.014516 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -493.392976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178281 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.268 local terms energy: -128.420603 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -417.101725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.101725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.814086 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.850 local terms energy: -124.251311 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -30.967 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -401.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621180 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -116.999 Base-Backbone interact. energy: 0.333 local terms energy: -99.673475 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -324.470833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.470833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822317 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.340 local terms energy: -103.236631 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -574.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757500 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.384 local terms energy: -154.932389 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -538.958435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.958435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782904 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.574 local terms energy: -133.915159 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -38.979 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -547.764466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847531 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -154.114 Base-Backbone interact. energy: 0.145 local terms energy: -146.098757 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -507.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619667 (E_RNA) where: Base-Base interactions energy: -376.139 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.184 local terms energy: -134.077856 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457386 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.939 local terms energy: -129.904239 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -507.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257978 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.830 local terms energy: -131.161138 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.277920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.048447 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -128.013 Base-Backbone interact. energy: -1.837 local terms energy: -130.929176 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 15.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -414.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.818059 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -114.276 Base-Backbone interact. energy: 2.079 local terms energy: -110.617771 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -339.007020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999679 (E_RNA) where: Base-Base interactions energy: -263.050 where: short stacking energy: -97.420 Base-Backbone interact. energy: 4.568 local terms energy: -94.517397 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 13.993 (S_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: 34 Temperature: 1.350000 Total energy: -404.960234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.960234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.075794 (E_RNA) where: Base-Base interactions energy: -304.766 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.131 local terms energy: -113.179051 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -569.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333623 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.799 local terms energy: -159.432097 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -43.830 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -551.667031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862659 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -151.850 Base-Backbone interact. energy: 0.071 local terms energy: -150.594998 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -535.488945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.488945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672293 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -149.031 Base-Backbone interact. energy: -1.123 local terms energy: -137.979817 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -529.401619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.401619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663745 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.010 local terms energy: -143.995627 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -41.807 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -506.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.696070 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.069 local terms energy: -136.751372 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548143 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.533 local terms energy: -137.737349 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -38.484 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -477.264733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996211 (E_RNA) where: Base-Base interactions energy: -349.762 where: short stacking energy: -135.712 Base-Backbone interact. energy: 4.665 local terms energy: -136.899453 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 4.731 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -412.634085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.655185 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -118.264 Base-Backbone interact. energy: 4.036 local terms energy: -124.020584 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 12.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -373.828170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798005 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -97.404 Base-Backbone interact. energy: -1.075 local terms energy: -110.298172 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -389.995313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.995313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555946 (E_RNA) where: Base-Base interactions energy: -294.145 where: short stacking energy: -104.798 Base-Backbone interact. energy: -1.269 local terms energy: -104.142387 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -576.237254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724302 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.453 local terms energy: -159.750550 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.889 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -548.374916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.374916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285159 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.048 local terms energy: -156.280984 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -522.988630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.066281 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.426 local terms energy: -133.996850 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -36.750 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -534.790887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443260 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -150.085 Base-Backbone interact. energy: -1.173 local terms energy: -137.278371 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -41.416 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -504.470232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.586759 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.557 local terms energy: -142.833905 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -484.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910891 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.217 local terms energy: -142.310453 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -476.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.663215 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -133.120 Base-Backbone interact. energy: -1.558 local terms energy: -126.731829 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 6.571 (S_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: 36 Temperature: 1.250000 Total energy: -408.032466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.032466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501542 (E_RNA) where: Base-Base interactions energy: -296.270 where: short stacking energy: -116.096 Base-Backbone interact. energy: 0.280 local terms energy: -118.512027 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -399.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.404309 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -106.696 Base-Backbone interact. energy: -1.095 local terms energy: -118.072077 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -390.739706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.292760 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.073 local terms energy: -100.411554 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -576.438397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496136 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.257 local terms energy: -156.694910 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -532.935381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.935381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726591 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -151.149 Base-Backbone interact. energy: 1.654 local terms energy: -141.379048 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -38.174 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -539.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783532 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.066 local terms energy: -141.561210 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.992 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -530.798883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006902 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -140.919 Base-Backbone interact. energy: 3.769 local terms energy: -146.199718 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -509.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802185 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -139.713 Base-Backbone interact. energy: -1.266 local terms energy: -141.373492 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.612432 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -131.087 Base-Backbone interact. energy: 1.062 local terms energy: -133.659342 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -488.022110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309125 (E_RNA) where: Base-Base interactions energy: -350.379 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.245 local terms energy: -141.684946 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 4.287 (S_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: -402.242364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.242364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.399947 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -106.739 Base-Backbone interact. energy: 6.008 local terms energy: -117.870444 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -406.595285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460692 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -111.572 Base-Backbone interact. energy: -1.353 local terms energy: -119.060090 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -399.183570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.183570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.969800 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -101.396 Base-Backbone interact. energy: 0.266 local terms energy: -124.917655 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 7.786 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -577.553991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658685 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.766 local terms energy: -164.012814 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -44.962 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -543.001005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414732 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.716 local terms energy: -150.711682 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -548.610861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981437 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.277 local terms energy: -155.451562 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -521.370649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916354 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.627 local terms energy: -144.027423 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.256032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.256032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215364 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -134.262 Base-Backbone interact. energy: -1.082 local terms energy: -125.579599 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 5.959 (S_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: 38 Temperature: 1.150000 Total energy: -504.528231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217191 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -135.235 Base-Backbone interact. energy: 1.152 local terms energy: -135.517143 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.314 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -413.437447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.437447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945675 (E_RNA) where: Base-Base interactions energy: -315.939 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.602 local terms energy: -108.404494 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -480.482242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.400064 (E_RNA) where: Base-Base interactions energy: -349.020 where: short stacking energy: -136.000 Base-Backbone interact. energy: -1.449 local terms energy: -133.931506 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -34.801 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -386.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579524 (E_RNA) where: Base-Base interactions energy: -277.020 where: short stacking energy: -104.516 Base-Backbone interact. energy: 5.313 local terms energy: -120.871896 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 6.068 (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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -414.422937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218671 (E_RNA) where: Base-Base interactions energy: -306.406 where: short stacking energy: -106.572 Base-Backbone interact. energy: 0.322 local terms energy: -116.134252 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -563.506844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693744 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.235 local terms energy: -154.019634 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.392 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -553.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.347322 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.002 local terms energy: -149.496904 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.113 (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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -530.414180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790186 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.649 local terms energy: -145.611127 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -532.860729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.860729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.726953 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -132.876 Base-Backbone interact. energy: -1.049 local terms energy: -151.023360 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -498.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953574 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -139.980 Base-Backbone interact. energy: -1.888 local terms energy: -133.359828 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -503.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388763 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -133.355 Base-Backbone interact. energy: 1.467 local terms energy: -135.069462 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -415.358876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.358876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.188534 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -115.797 Base-Backbone interact. energy: -1.399 local terms energy: -109.561301 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.947888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624238 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.686 local terms energy: -122.081522 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -435.660440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.660440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.924443 (E_RNA) where: Base-Base interactions energy: -320.878 where: short stacking energy: -112.181 Base-Backbone interact. energy: 0.269 local terms energy: -120.315273 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -29.796 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.073879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.073879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.731549 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.755 local terms energy: -119.900542 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -563.496702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502403 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -152.197 Base-Backbone interact. energy: 0.577 local terms energy: -155.396582 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -554.783296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067168 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.003 local terms energy: -146.874890 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -555.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004833 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -148.907 Base-Backbone interact. energy: 0.410 local terms energy: -157.044260 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.672 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -512.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734362 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.020 local terms energy: -129.297882 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.863 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -510.914576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.914576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607858 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -137.734 Base-Backbone interact. energy: -1.335 local terms energy: -136.737365 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -498.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.261295 (E_RNA) where: Base-Base interactions energy: -361.173 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.865 local terms energy: -140.223726 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -36.371 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.485965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.485965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.988493 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -134.984 Base-Backbone interact. energy: 2.079 local terms energy: -138.363753 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 2.503 (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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -403.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.964806 (E_RNA) where: Base-Base interactions energy: -299.176 where: short stacking energy: -124.396 Base-Backbone interact. energy: 3.135 local terms energy: -119.923180 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 12.657 (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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -445.298908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.298908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.503265 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -115.289 Base-Backbone interact. energy: 0.195 local terms energy: -118.535851 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.858 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -380.283203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.322618 (E_RNA) where: Base-Base interactions energy: -273.685 where: short stacking energy: -102.562 Base-Backbone interact. energy: 0.479 local terms energy: -114.116196 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -574.565312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008302 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.438 local terms energy: -156.266975 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.430 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -563.182960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289700 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.004 local terms energy: -152.087685 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -45.861 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -542.450221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994607 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -146.383 Base-Backbone interact. energy: 0.517 local terms energy: -146.426488 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -521.089848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678957 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.327 local terms energy: -126.157128 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -505.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.906974 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.469 local terms energy: -141.715199 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.213433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998630 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -148.089 Base-Backbone interact. energy: 1.640 local terms energy: -131.432866 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -478.864890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.864890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839248 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -132.813 Base-Backbone interact. energy: -1.276 local terms energy: -121.173673 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 4.974 (S_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: 41 Temperature: 1.250000 Total energy: -451.913283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.061118 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -120.717 Base-Backbone interact. energy: 0.299 local terms energy: -122.253577 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -28.430 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -402.492748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.492748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814718 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -109.715 Base-Backbone interact. energy: -1.499 local terms energy: -113.340826 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -391.128566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.128566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.030730 (E_RNA) where: Base-Base interactions energy: -297.965 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.629 local terms energy: -100.435954 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -566.594617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482789 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.050 local terms energy: -160.430431 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -571.744528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834944 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.487 local terms energy: -157.251881 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -520.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625515 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.315 local terms energy: -122.736115 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -540.818557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916336 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -148.488 Base-Backbone interact. energy: 1.590 local terms energy: -140.430139 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.675 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -508.621972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.553919 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -138.115 Base-Backbone interact. energy: 0.096 local terms energy: -135.199601 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -509.702489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.685181 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.208 local terms energy: -139.751257 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -37.693 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -491.265200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573420 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.654 local terms energy: -135.246459 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -421.144648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.144648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.059455 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.147 local terms energy: -113.625116 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -391.080645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.080645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332469 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.880 local terms energy: -104.765073 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 8.252 (S_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: 42 Temperature: 1.350000 Total energy: -383.422229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.422229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.532727 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -104.052 Base-Backbone interact. energy: 1.860 local terms energy: -117.943630 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 10.110 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -569.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408051 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.005 local terms energy: -156.339929 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -570.459185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203773 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.385 local terms energy: -153.866595 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.053 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -526.466750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113754 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.346 local terms energy: -140.975123 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.043 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -547.597524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.597524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760751 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -151.093 Base-Backbone interact. energy: -2.807 local terms energy: -153.968767 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -501.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954551 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -133.813 Base-Backbone interact. energy: 1.282 local terms energy: -141.446779 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.005 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -501.003272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.003272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177564 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -133.320 Base-Backbone interact. energy: -1.083 local terms energy: -130.922395 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 3.174 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -492.734837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690355 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.603 local terms energy: -119.489410 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -37.343 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -403.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.496193 (E_RNA) where: Base-Base interactions energy: -294.370 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.150 local terms energy: -117.976266 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 9.075 (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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -422.593700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.082874 (E_RNA) where: Base-Base interactions energy: -316.615 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.171 local terms energy: -115.828247 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -395.845455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.845455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.499641 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -106.665 Base-Backbone interact. energy: 0.341 local terms energy: -105.768134 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 8.654 (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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -577.273613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521307 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -157.263 Base-Backbone interact. energy: 0.138 local terms energy: -162.267410 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -556.577604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.964989 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.842 local terms energy: -154.614839 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.295 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -550.868934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060855 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -151.874 Base-Backbone interact. energy: 3.356 local terms energy: -143.924613 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -522.598263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799652 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -145.884 Base-Backbone interact. energy: 2.544 local terms energy: -133.954024 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -513.753741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.753741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.005723 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.010 local terms energy: -138.680780 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -486.580792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604073 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.042 local terms energy: -140.564864 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.567 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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -491.067213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539294 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.077 local terms energy: -131.850970 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -416.669684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.669684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.133885 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.288 local terms energy: -122.043760 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -436.741043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.042522 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -116.565 Base-Backbone interact. energy: 0.647 local terms energy: -121.318106 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -391.294849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015644 (E_RNA) where: Base-Base interactions energy: -295.291 where: short stacking energy: -112.542 Base-Backbone interact. energy: 0.220 local terms energy: -109.945411 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -562.460840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.460840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705314 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.305 local terms energy: -160.523555 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -565.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828628 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.341 local terms energy: -153.076156 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -44.135 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -539.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.884700 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.004 local terms energy: -146.545455 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -520.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084488 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.796 local terms energy: -142.564531 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 3.490 (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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.216392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930348 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.273 local terms energy: -142.803907 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -496.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185503 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -136.360 Base-Backbone interact. energy: -1.328 local terms energy: -127.851870 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -36.451 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -484.280764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.333031 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.277 local terms energy: -127.967186 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -435.736857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.736857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669556 (E_RNA) where: Base-Base interactions energy: -321.940 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.014 local terms energy: -115.715620 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 1.933 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -405.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.794815 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -109.236 Base-Backbone interact. energy: 1.322 local terms energy: -110.038523 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -389.135366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.563140 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -101.227 Base-Backbone interact. energy: 0.014 local terms energy: -112.344357 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 12.428 (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: 46 Temperature: 0.900000 Total energy: -572.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.789357 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.317 local terms energy: -154.165405 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -576.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.985452 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -157.045 Base-Backbone interact. energy: 1.037 local terms energy: -159.229241 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -546.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283236 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.014 local terms energy: -146.965877 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -514.240235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585266 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.257 local terms energy: -132.595572 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -513.541351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.037980 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -130.817 Base-Backbone interact. energy: 0.289 local terms energy: -135.837124 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -508.196272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.196272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189412 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.404 local terms energy: -134.957157 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -476.222131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.222131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409335 (E_RNA) where: Base-Base interactions energy: -348.663 where: short stacking energy: -123.960 Base-Backbone interact. energy: 0.410 local terms energy: -129.156115 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -444.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.281889 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -112.204 Base-Backbone interact. energy: 1.112 local terms energy: -132.875979 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -413.531445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.531445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.944956 (E_RNA) where: Base-Base interactions energy: -297.496 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.154 local terms energy: -119.295555 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.860 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -412.038732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.038732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.018782 (E_RNA) where: Base-Base interactions energy: -295.958 where: short stacking energy: -94.130 Base-Backbone interact. energy: 0.313 local terms energy: -121.372968 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -573.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447456 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.418 local terms energy: -155.972794 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -555.513341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229031 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.941 local terms energy: -143.627824 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -544.102714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111288 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.014 local terms energy: -149.120477 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -45.955 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -532.646267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166249 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.435 local terms energy: -144.003047 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -39.080 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -505.576230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.576230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408019 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -136.604 Base-Backbone interact. energy: 0.234 local terms energy: -136.637062 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650568 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -141.797 Base-Backbone interact. energy: -1.001 local terms energy: -122.953310 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.308319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.639992 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.338 local terms energy: -123.151228 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -441.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.934059 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -124.028 Base-Backbone interact. energy: 4.592 local terms energy: -115.030702 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -392.760423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.925297 (E_RNA) where: Base-Base interactions energy: -285.821 where: short stacking energy: -101.176 Base-Backbone interact. energy: -1.223 local terms energy: -118.881819 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 13.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -393.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.475911 (E_RNA) where: Base-Base interactions energy: -292.651 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.028 local terms energy: -107.796834 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -573.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010582 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.292 local terms energy: -155.293351 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.649 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -556.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.798105 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -149.512 Base-Backbone interact. energy: 2.474 local terms energy: -151.515186 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -546.799885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618124 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.126 local terms energy: -143.917804 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -534.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864044 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.176 local terms energy: -139.276435 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.786126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206756 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.757 local terms energy: -140.209561 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -506.515154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.515154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186004 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -142.848 Base-Backbone interact. energy: 0.912 local terms energy: -140.366349 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -484.860469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556473 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -125.289 Base-Backbone interact. energy: 3.896 local terms energy: -135.464580 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -433.948019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.062670 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.013 local terms energy: -113.213749 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -448.467276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.467276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.766632 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.782 local terms energy: -123.213937 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -27.682 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -388.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.971619 (E_RNA) where: Base-Base interactions energy: -281.778 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.528 local terms energy: -119.665826 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -581.164571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.164571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421298 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.321 local terms energy: -164.770726 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -566.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387119 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.240 local terms energy: -151.656545 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.412927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458235 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.472 local terms energy: -154.180534 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -525.718804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450135 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -143.663 Base-Backbone interact. energy: 0.728 local terms energy: -139.619909 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -520.668260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.668260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.104027 (E_RNA) where: Base-Base interactions energy: -387.547 where: short stacking energy: -143.334 Base-Backbone interact. energy: 2.159 local terms energy: -137.716006 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -506.888379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741028 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.199 local terms energy: -138.149048 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -496.832259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.832259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984617 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.641 local terms energy: -126.544192 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -450.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212185 (E_RNA) where: Base-Base interactions energy: -337.399 where: short stacking energy: -131.682 Base-Backbone interact. energy: 2.055 local terms energy: -119.867530 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -446.235214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.235214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.990402 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.071 local terms energy: -115.099219 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 3.755 (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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -388.341537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699828 (E_RNA) where: Base-Base interactions energy: -286.975 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.432 local terms energy: -110.292278 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -576.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239861 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.232 local terms energy: -154.343580 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -574.582074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859376 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.218 local terms energy: -159.376904 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -551.165776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757450 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -152.238 Base-Backbone interact. energy: 1.162 local terms energy: -147.958312 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -532.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866852 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -139.558 Base-Backbone interact. energy: 0.769 local terms energy: -140.116171 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -515.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.289368 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.493 local terms energy: -127.994537 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.267 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -509.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588615 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.121 local terms energy: -123.860658 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -512.946174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.946174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514934 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.591 local terms energy: -129.688148 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -435.992204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293337 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -111.893 Base-Backbone interact. energy: 0.019 local terms energy: -116.155324 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -395.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460870 (E_RNA) where: Base-Base interactions energy: -283.133 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.741 local terms energy: -119.586072 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -443.654753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.654753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.847958 (E_RNA) where: Base-Base interactions energy: -323.663 where: short stacking energy: -119.577 Base-Backbone interact. energy: 0.038 local terms energy: -121.222573 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -31.639 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -567.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547457 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -158.127 Base-Backbone interact. energy: 2.323 local terms energy: -157.238659 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -554.612064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530674 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.326 local terms energy: -150.803629 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.271 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -570.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544794 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.004 local terms energy: -157.076751 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.017 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: 51 Temperature: 1.050000 Total energy: -519.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555200 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.554 local terms energy: -152.045309 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -521.280026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158563 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.884 local terms energy: -127.853090 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.037 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -501.215100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849094 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.542 local terms energy: -127.276032 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -488.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040538 (E_RNA) where: Base-Base interactions energy: -355.063 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.577 local terms energy: -140.399980 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -441.770552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.770552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.547035 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.103 local terms energy: -127.120074 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -364.534182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.112741 (E_RNA) where: Base-Base interactions energy: -287.817 where: short stacking energy: -106.540 Base-Backbone interact. energy: 1.396 local terms energy: -90.691119 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -459.567320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.598694 (E_RNA) where: Base-Base interactions energy: -345.050 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.723 local terms energy: -116.824983 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -570.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243718 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.337 local terms energy: -151.947431 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.101 (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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -561.454128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571005 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -144.767 Base-Backbone interact. energy: 2.801 local terms energy: -159.739915 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -573.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214247 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.002 local terms energy: -159.934169 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.696 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -506.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976306 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -134.657 Base-Backbone interact. energy: 0.501 local terms energy: -134.023230 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -507.211251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399854 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.473 local terms energy: -128.237983 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 2.189 (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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -509.124242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096293 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -137.404 Base-Backbone interact. energy: 1.553 local terms energy: -136.183346 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.721 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -447.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.949618 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.133 local terms energy: -120.175045 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -485.757695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360132 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -131.948 Base-Backbone interact. energy: -1.091 local terms energy: -131.917155 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 5.602 (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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -456.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975483 (E_RNA) where: Base-Base interactions energy: -334.106 where: short stacking energy: -112.951 Base-Backbone interact. energy: 2.677 local terms energy: -126.546180 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.004 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -393.332286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.332286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.577379 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -111.895 Base-Backbone interact. energy: 3.008 local terms energy: -108.912202 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 9.245 (S_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: 53 Temperature: 0.900000 Total energy: -577.696133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267635 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.007 local terms energy: -156.640597 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -45.723 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -588.251701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716519 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.123 local terms energy: -165.204349 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -552.990504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082491 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -146.220 Base-Backbone interact. energy: 0.280 local terms energy: -147.988636 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.289 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: 53 Temperature: 1.050000 Total energy: -518.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655020 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.514 local terms energy: -131.317282 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.695 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -517.166720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.166720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961969 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.431 local terms energy: -138.958560 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -39.034 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -514.225137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324345 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.813 local terms energy: -143.258743 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.846 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -460.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.133004 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -117.675 Base-Backbone interact. energy: 1.659 local terms energy: -121.329155 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -464.330128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478184 (E_RNA) where: Base-Base interactions energy: -337.766 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.966 local terms energy: -127.745955 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -477.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893499 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.021 local terms energy: -136.408996 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -367.360814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.266266 (E_RNA) where: Base-Base interactions energy: -268.224 where: short stacking energy: -102.153 Base-Backbone interact. energy: 1.997 local terms energy: -114.039460 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 12.905 (S_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: 54 Temperature: 0.900000 Total energy: -586.043340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113761 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.159 local terms energy: -160.877870 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -567.249916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584800 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.431 local terms energy: -151.358937 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -536.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851389 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -136.616 Base-Backbone interact. energy: 0.287 local terms energy: -152.224831 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.317173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140643 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -149.574 Base-Backbone interact. energy: -2.941 local terms energy: -153.600983 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -37.846 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -505.092948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662484 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.026 local terms energy: -121.492990 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.468209 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.153 local terms energy: -146.648498 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -468.208742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.197481 (E_RNA) where: Base-Base interactions energy: -350.111 where: short stacking energy: -121.639 Base-Backbone interact. energy: 0.976 local terms energy: -121.062480 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -29.931 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -459.487887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.487887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321426 (E_RNA) where: Base-Base interactions energy: -342.397 where: short stacking energy: -122.651 Base-Backbone interact. energy: 0.252 local terms energy: -121.176582 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -485.818350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.818350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617284 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.455 local terms energy: -134.018450 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.452 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -354.172983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.356146 (E_RNA) where: Base-Base interactions energy: -264.410 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.340 local terms energy: -100.606387 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -594.137876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261036 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -165.359346 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.597 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -566.325127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599809 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.213 local terms energy: -150.685524 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.234 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -538.794022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889029 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.165 local terms energy: -149.275605 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -41.870 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: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -542.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661199 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.069 local terms energy: -144.865891 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -519.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574090 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.947 local terms energy: -142.006832 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.220 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -506.074441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191037 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.008 local terms energy: -131.576785 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -480.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.152084 (E_RNA) where: Base-Base interactions energy: -352.377 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.246 local terms energy: -129.529759 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -36.489 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -475.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481261 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -135.240 Base-Backbone interact. energy: -1.064 local terms energy: -121.676546 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -471.002654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.002654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174540 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.775 local terms energy: -120.408911 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -372.094325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147161 (E_RNA) where: Base-Base interactions energy: -279.363 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.830 local terms energy: -100.953678 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 9.053 (S_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: 56 Temperature: 0.900000 Total energy: -603.260651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692341 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -168.443527 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -51.280 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -565.370807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823601 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.296 local terms energy: -152.789321 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -548.445701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922474 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -150.343 Base-Backbone interact. energy: -1.768 local terms energy: -144.057559 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -545.655509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.524257 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -141.804 Base-Backbone interact. energy: 2.270 local terms energy: -143.077615 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.982 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -516.363629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525211 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.043 local terms energy: -138.918977 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -38.228 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -505.300015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.300015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.830860 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.464 local terms energy: -133.819569 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.328749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227100 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.604 local terms energy: -136.928365 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 3.898 (S_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: 56 Temperature: 1.250000 Total energy: -460.760808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.247397 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -122.671 Base-Backbone interact. energy: 2.889 local terms energy: -111.915373 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 3.487 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -505.865117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256664 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.983 local terms energy: -129.292525 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -379.153862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.091898 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -97.663 Base-Backbone interact. energy: 0.527 local terms energy: -98.223947 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 5.938 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -595.840608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337628 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -170.939472 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.406 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -555.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712913 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.094 local terms energy: -150.191422 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -551.942816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216929 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -147.471 Base-Backbone interact. energy: -1.957 local terms energy: -153.034801 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -40.559 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -526.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600037 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -143.872 Base-Backbone interact. energy: 1.543 local terms energy: -135.592560 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -40.585 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -519.454788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.586258 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.230 local terms energy: -150.291364 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.949 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.973202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396055 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.605 local terms energy: -130.932070 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -505.177150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275827 (E_RNA) where: Base-Base interactions energy: -366.313 where: short stacking energy: -143.437 Base-Backbone interact. energy: 0.377 local terms energy: -140.339610 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.373 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.795120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519532 (E_RNA) where: Base-Base interactions energy: -363.428 where: short stacking energy: -128.487 Base-Backbone interact. energy: 2.450 local terms energy: -140.541579 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -461.269402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963925 (E_RNA) where: Base-Base interactions energy: -328.090 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.316 local terms energy: -137.557863 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 4.695 (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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -361.191379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.801335 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -98.710 Base-Backbone interact. energy: 0.225 local terms energy: -103.528572 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 4.610 (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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -591.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365684 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.290 local terms energy: -166.274942 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -558.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625335 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.002 local terms energy: -153.006153 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.831 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -556.779695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.758774 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -151.036 Base-Backbone interact. energy: -2.759 local terms energy: -147.154013 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -526.137006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348650 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.483 local terms energy: -130.742060 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 3.212 (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: 58 Temperature: 1.100000 Total energy: -528.421028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832529 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.381 local terms energy: -144.720364 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -511.312344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.839348 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -142.383 Base-Backbone interact. energy: 0.446 local terms energy: -128.811032 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.101791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970017 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -132.133 Base-Backbone interact. energy: 2.003 local terms energy: -142.028239 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -519.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529063 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.429 local terms energy: -135.430275 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -459.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.532145 (E_RNA) where: Base-Base interactions energy: -336.395 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.113 local terms energy: -125.024575 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -398.234657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.234657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.140071 (E_RNA) where: Base-Base interactions energy: -297.842 where: short stacking energy: -103.463 Base-Backbone interact. energy: 1.708 local terms energy: -107.005858 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 4.905 (S_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: 59 Temperature: 0.900000 Total energy: -591.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767405 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.000 local terms energy: -162.636113 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.148 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -560.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915584 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -159.341 Base-Backbone interact. energy: -1.258 local terms energy: -151.815154 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.779 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -569.213974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579312 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.163 local terms energy: -155.332621 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -533.318913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573073 (E_RNA) where: Base-Base interactions energy: -388.382 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.037 local terms energy: -147.154334 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 2.254 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -521.495358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997261 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -145.214 Base-Backbone interact. energy: 1.103 local terms energy: -149.471015 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -538.145112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962567 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -143.612 Base-Backbone interact. energy: -2.060 local terms energy: -146.435777 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -496.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.724619 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.071 local terms energy: -134.883440 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -513.821131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514980 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.759 local terms energy: -131.731508 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 5.694 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -448.841245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885117 (E_RNA) where: Base-Base interactions energy: -329.818 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.401 local terms energy: -122.666174 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -383.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480579 (E_RNA) where: Base-Base interactions energy: -278.038 where: short stacking energy: -104.203 Base-Backbone interact. energy: 1.581 local terms energy: -117.023349 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -589.882797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263455 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.211 local terms energy: -169.225520 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -555.477328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292769 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.368 local terms energy: -149.764948 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -44.427 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -573.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692941 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.002 local terms energy: -150.944491 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -537.015271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538785 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -149.737 Base-Backbone interact. energy: 1.893 local terms energy: -145.778349 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -523.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150796 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -134.480 Base-Backbone interact. energy: -1.353 local terms energy: -146.050389 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -39.765 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -517.504666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055906 (E_RNA) where: Base-Base interactions energy: -380.939 where: short stacking energy: -138.949 Base-Backbone interact. energy: 0.091 local terms energy: -137.207933 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -501.381957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.381957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333119 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.413 local terms energy: -134.183727 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -513.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748259 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.357 local terms energy: -123.759741 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -456.252009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.252009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.777614 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -124.437 Base-Backbone interact. energy: 0.273 local terms energy: -98.404747 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -397.394175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.394175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.653229 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.887 local terms energy: -100.117338 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -587.412791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797892 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.000 local terms energy: -161.966139 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -575.884828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191580 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.002 local terms energy: -153.042042 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -548.370235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577387 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -147.879 Base-Backbone interact. energy: 2.159 local terms energy: -141.870428 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -38.327 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -536.828372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866509 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -141.930 Base-Backbone interact. energy: -1.849 local terms energy: -138.602948 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.038 (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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -534.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389699 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.541 local terms energy: -139.452476 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.438 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -503.561189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661622 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -140.768 Base-Backbone interact. energy: 4.274 local terms energy: -136.969509 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.648534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.648534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.278848 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.169 local terms energy: -139.149794 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -499.685061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.685061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151162 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.330 local terms energy: -137.882448 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -41.394 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -436.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.936133 (E_RNA) where: Base-Base interactions energy: -317.934 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.850 local terms energy: -122.151581 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -382.489047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.489047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.690562 (E_RNA) where: Base-Base interactions energy: -270.013 where: short stacking energy: -93.530 Base-Backbone interact. energy: 5.262 local terms energy: -123.939766 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.317 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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -594.524307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802266 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.044 local terms energy: -167.399451 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -580.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420498 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.004 local terms energy: -159.722406 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -542.560011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611122 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -140.070 Base-Backbone interact. energy: 1.238 local terms energy: -157.167507 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -529.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913119 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -144.592 Base-Backbone interact. energy: 1.504 local terms energy: -138.132416 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -507.526618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.954239 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.652 local terms energy: -142.649881 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524117 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.086 local terms energy: -138.724534 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.162822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368354 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -139.832 Base-Backbone interact. energy: 2.934 local terms energy: -139.436254 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 1.206 (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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -477.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223243 (E_RNA) where: Base-Base interactions energy: -364.400 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.461 local terms energy: -114.362239 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -418.162005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.162005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.346991 (E_RNA) where: Base-Base interactions energy: -323.196 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.333 local terms energy: -99.818096 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 5.185 (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: 62 Temperature: 1.350000 Total energy: -388.970150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.186156 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -105.767 Base-Backbone interact. energy: 3.834 local terms energy: -117.084486 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -584.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147264 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.006 local terms energy: -157.644199 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -576.492910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844708 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.003 local terms energy: -157.053461 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -556.112125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278201 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.279 local terms energy: -150.182546 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -42.233 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: 63 Temperature: 1.050000 Total energy: -539.325322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.325322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177199 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.083 local terms energy: -141.332421 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -515.075985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.075985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.667203 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -146.318 Base-Backbone interact. energy: 2.619 local terms energy: -139.513473 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -510.918354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.918354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309214 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -143.116 Base-Backbone interact. energy: 0.886 local terms energy: -131.468472 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -511.069592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494192 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -136.108 Base-Backbone interact. energy: 0.278 local terms energy: -135.408050 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -475.943274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.943274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283456 (E_RNA) where: Base-Base interactions energy: -348.446 where: short stacking energy: -133.740 Base-Backbone interact. energy: -1.195 local terms energy: -128.641688 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -403.712884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.712884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.729719 (E_RNA) where: Base-Base interactions energy: -316.436 where: short stacking energy: -106.075 Base-Backbone interact. energy: 7.250 local terms energy: -99.543349 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -406.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.373219 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -97.691 Base-Backbone interact. energy: 0.178 local terms energy: -120.154762 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 4.136 (S_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: 64 Temperature: 0.900000 Total energy: -587.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260082 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.431053 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -586.858030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948150 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.000 local terms energy: -162.524918 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.389 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -546.490819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.490819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866508 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.931 local terms energy: -143.374288 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -543.291937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294130 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.769 local terms energy: -150.381527 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -532.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.887205 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -152.729 Base-Backbone interact. energy: 1.527 local terms energy: -126.869606 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -521.790203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.790203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.286684 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -134.901 Base-Backbone interact. energy: -1.130 local terms energy: -149.388002 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -506.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.657495 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -124.623 Base-Backbone interact. energy: 0.025 local terms energy: -140.092864 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -483.226427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.226427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085610 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -126.991 Base-Backbone interact. energy: -1.351 local terms energy: -130.519936 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -415.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.399723 (E_RNA) where: Base-Base interactions energy: -316.783 where: short stacking energy: -116.075 Base-Backbone interact. energy: 2.085 local terms energy: -110.076534 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -381.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.793879 (E_RNA) where: Base-Base interactions energy: -288.913 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.176 local terms energy: -94.705098 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -590.312739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722509 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.002 local terms energy: -164.184708 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.733 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -582.557570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677068 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.000 local terms energy: -164.067143 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -49.448 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -545.346965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909882 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -152.814 Base-Backbone interact. energy: 2.520 local terms energy: -140.942478 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.079 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -538.101373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922588 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.126 local terms energy: -137.500230 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -46.964 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -520.880826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416063 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.373 local terms energy: -145.115683 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -37.741 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -514.207123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416005 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.641 local terms energy: -132.327500 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -488.690666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330179 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -131.692 Base-Backbone interact. energy: 3.534 local terms energy: -121.335652 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -488.089245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.089245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602791 (E_RNA) where: Base-Base interactions energy: -356.478 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.210 local terms energy: -131.914586 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -429.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.702495 (E_RNA) where: Base-Base interactions energy: -334.510 where: short stacking energy: -118.397 Base-Backbone interact. energy: 2.471 local terms energy: -110.662689 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 13.588 (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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -392.019664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.511182 (E_RNA) where: Base-Base interactions energy: -298.507 where: short stacking energy: -97.978 Base-Backbone interact. energy: 1.584 local terms energy: -98.588114 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -589.285886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426866 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.000 local terms energy: -162.290901 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.401 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -579.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592183 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.943288 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.794 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -548.944563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674140 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.409 local terms energy: -137.400673 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -39.444 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.132356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844477 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.200 local terms energy: -149.803794 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -545.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308292 (E_RNA) where: Base-Base interactions energy: -404.893 where: short stacking energy: -148.609 Base-Backbone interact. energy: -1.079 local terms energy: -140.336272 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.409 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -502.439753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.439753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.885825 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -136.663 Base-Backbone interact. energy: 0.721 local terms energy: -132.006495 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -494.430029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.807427 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -131.165 Base-Backbone interact. energy: 1.551 local terms energy: -122.728312 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.377 (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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -483.267550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.597977 (E_RNA) where: Base-Base interactions energy: -355.863 where: short stacking energy: -136.627 Base-Backbone interact. energy: -1.223 local terms energy: -127.512495 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -36.323 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -388.002549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.002549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084185 (E_RNA) where: Base-Base interactions energy: -294.530 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.198 local terms energy: -97.356462 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 4.082 (S_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: 66 Temperature: 1.350000 Total energy: -466.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.786810 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.607 local terms energy: -121.362361 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -584.671922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833293 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.002 local terms energy: -160.245082 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -593.366149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596965 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.123 local terms energy: -164.712376 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.100 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: 67 Temperature: 1.000000 Total energy: -554.578118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907280 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.714 local terms energy: -154.325393 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -41.885 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -531.220638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.418531 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.627 local terms energy: -137.471230 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -530.385451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186683 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.848 local terms energy: -136.034770 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -499.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.376031 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.071 local terms energy: -137.734764 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 4.907 (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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -475.920783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011354 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -125.708 Base-Backbone interact. energy: 1.803 local terms energy: -138.783912 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 4.091 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665998 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -137.234 Base-Backbone interact. energy: 1.170 local terms energy: -119.670454 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -33.628 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -404.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.874226 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -114.506 Base-Backbone interact. energy: 2.438 local terms energy: -105.985040 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 11.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -482.655842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979954 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.036 local terms energy: -127.217829 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.324 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -591.155127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325940 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.000 local terms energy: -157.174566 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -586.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631380 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.042 local terms energy: -159.186584 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -539.385999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403210 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.855 local terms energy: -134.379564 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -551.122720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955160 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -145.768 Base-Backbone interact. energy: -1.467 local terms energy: -152.314059 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -523.832117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004258 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.077 local terms energy: -139.821936 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -524.554119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297282 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.094 local terms energy: -141.643138 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -501.261833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.808229 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.765 local terms energy: -117.765537 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -468.636690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.636690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837169 (E_RNA) where: Base-Base interactions energy: -348.920 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.205 local terms energy: -123.711648 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -480.930576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.930576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493929 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.914 local terms energy: -124.975007 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -410.887911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.887911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.387941 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -112.582 Base-Backbone interact. energy: -1.226 local terms energy: -97.949145 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.857608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999040 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.279 local terms energy: -161.094158 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -589.914697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448661 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.123 local terms energy: -165.274419 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -551.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050500 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -155.821 Base-Backbone interact. energy: 1.743 local terms energy: -137.554286 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -40.665 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -539.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476992 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -149.692 Base-Backbone interact. energy: -1.032 local terms energy: -141.450089 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -540.198895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.198895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025838 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.193 local terms energy: -140.875671 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.368 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -510.183404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327477 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.711 local terms energy: -129.943604 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -501.096012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.096012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691771 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -133.489 Base-Backbone interact. energy: 0.029 local terms energy: -137.115709 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -484.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.438239 (E_RNA) where: Base-Base interactions energy: -361.015 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.075 local terms energy: -126.348027 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.480 (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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -461.259863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.111033 (E_RNA) where: Base-Base interactions energy: -337.885 where: short stacking energy: -117.431 Base-Backbone interact. energy: 0.981 local terms energy: -126.206470 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -34.981 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -406.865038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.473029 (E_RNA) where: Base-Base interactions energy: -310.071 where: short stacking energy: -106.003 Base-Backbone interact. energy: 4.352 local terms energy: -104.753664 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -593.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109484 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.000 local terms energy: -165.439868 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -584.729227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989007 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.207 local terms energy: -157.510099 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -555.354550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673827 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.375 local terms energy: -147.969842 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -535.991179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891535 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -149.573 Base-Backbone interact. energy: -1.048 local terms energy: -136.814565 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -531.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344207 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.001 local terms energy: -134.459662 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -40.858 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -514.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.442649 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.137 local terms energy: -137.767014 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -496.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255336 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -131.466 Base-Backbone interact. energy: 3.375 local terms energy: -134.950126 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -36.289 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -509.046326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266781 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -132.446 Base-Backbone interact. energy: 5.565 local terms energy: -141.687098 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -37.412 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -468.077220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.338614 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.119 local terms energy: -117.458337 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -32.090 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -409.730963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.730963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.962146 (E_RNA) where: Base-Base interactions energy: -301.580 where: short stacking energy: -107.145 Base-Backbone interact. energy: 1.725 local terms energy: -116.107243 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 6.231 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -598.165066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849158 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.003 local terms energy: -173.751222 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -582.429326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320578 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.000 local terms energy: -162.072018 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.045 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -559.887191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333077 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.612 local terms energy: -152.418679 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -45.207 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -529.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427784 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.713 local terms energy: -142.373269 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -528.812845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.732414 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -134.780 Base-Backbone interact. energy: -1.396 local terms energy: -145.270152 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -521.352211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164443 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -137.533 Base-Backbone interact. energy: 1.782 local terms energy: -139.082402 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -501.824042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137786 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.392 local terms energy: -129.829620 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -467.917162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.917162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272442 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -120.013 Base-Backbone interact. energy: 1.522 local terms energy: -126.279134 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 1.355 (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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -468.574303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219824 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.187 local terms energy: -138.060800 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.585 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -383.515110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.515110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206072 (E_RNA) where: Base-Base interactions energy: -272.876 where: short stacking energy: -86.681 Base-Backbone interact. energy: 0.712 local terms energy: -115.041349 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 3.691 (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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028300 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.000 local terms energy: -172.985549 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -586.591377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721933 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.004 local terms energy: -171.841166 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -545.691219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919656 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.994 local terms energy: -143.439335 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -542.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878606 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -151.670 Base-Backbone interact. energy: -1.173 local terms energy: -145.545421 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -530.065851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459125 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.126 local terms energy: -140.946099 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -527.997768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394897 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -140.858 Base-Backbone interact. energy: -1.044 local terms energy: -142.823535 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.869 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: 72 Temperature: 1.200000 Total energy: -500.016668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.921964 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.851 local terms energy: -135.535237 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 1.905 (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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.036594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.036594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805547 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -134.156 Base-Backbone interact. energy: 0.510 local terms energy: -118.690883 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -477.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761145 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -122.344 Base-Backbone interact. energy: 2.478 local terms energy: -132.637117 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -382.112649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134238 (E_RNA) where: Base-Base interactions energy: -287.732 where: short stacking energy: -100.672 Base-Backbone interact. energy: -0.262 local terms energy: -99.139948 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -26.476 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -584.788847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697931 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.009 local terms energy: -154.805010 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.481 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -559.252200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581279 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.985 local terms energy: -145.325379 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.218203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520097 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.041 local terms energy: -152.134220 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -554.589227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180176 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -149.508 Base-Backbone interact. energy: -1.436 local terms energy: -152.145377 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -531.077690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.077690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.792359 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.662 local terms energy: -147.667524 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.238 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -522.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668820 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -130.616 Base-Backbone interact. energy: -0.095 local terms energy: -151.091710 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -495.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904857 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -137.470 Base-Backbone interact. energy: 0.078 local terms energy: -125.667202 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -487.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128791 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.547 local terms energy: -122.074491 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -463.725099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.725099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454655 (E_RNA) where: Base-Base interactions energy: -349.837 where: short stacking energy: -124.824 Base-Backbone interact. energy: 0.281 local terms energy: -116.898637 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -30.574 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -387.172955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677245 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -103.651 Base-Backbone interact. energy: -1.341 local terms energy: -106.510605 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -593.049616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856951 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.008 local terms energy: -171.855064 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.284 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -558.897680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129828 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -149.879 Base-Backbone interact. energy: 0.219 local terms energy: -153.973431 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -46.191 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -575.692723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123319 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.571 local terms energy: -158.849276 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -552.428387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810151 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -151.778 Base-Backbone interact. energy: -2.375 local terms energy: -135.650481 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.660571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.660571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.203335 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.314 local terms energy: -126.763816 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -524.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211843 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.379 local terms energy: -140.251766 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.568130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.903874 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -131.499 Base-Backbone interact. energy: 1.722 local terms energy: -133.966669 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.143774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.830440 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.351 local terms energy: -124.178852 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -499.851277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.851277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901510 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -138.122 Base-Backbone interact. energy: 4.491 local terms energy: -135.273961 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 3.050 (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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -372.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851321 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.753 local terms energy: -107.450895 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 10.361 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -585.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165284 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.157 local terms energy: -163.648539 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -564.577522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172776 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.223 local terms energy: -156.532189 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.059 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -555.266319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753767 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -148.371 Base-Backbone interact. energy: 0.242 local terms energy: -151.605842 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -550.484835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129500 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -148.569 Base-Backbone interact. energy: -1.240 local terms energy: -143.987257 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -40.010 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -535.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.920207 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -137.780 Base-Backbone interact. energy: -2.263 local terms energy: -143.010118 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -491.086770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.723750 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -129.038 Base-Backbone interact. energy: 1.653 local terms energy: -132.728106 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.448001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087536 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.591 local terms energy: -135.578319 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -490.923196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915779 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -136.196 Base-Backbone interact. energy: 3.296 local terms energy: -138.931277 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -476.157802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.773119 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.637 local terms energy: -112.958812 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -33.772 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -354.541370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.498027 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -89.590 Base-Backbone interact. energy: 1.350 local terms energy: -105.772906 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 9.957 (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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -586.726123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756203 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -155.437514 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -585.024519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241179 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -154.503421 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -545.167164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.167164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577437 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -152.890 Base-Backbone interact. energy: 1.258 local terms energy: -133.472110 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -561.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031577 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.647 local terms energy: -157.937848 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.437412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306128 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.695 local terms energy: -153.904111 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -42.579 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -505.984775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.109867 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -141.683 Base-Backbone interact. energy: 1.019 local terms energy: -129.425475 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.532 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -493.427915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853387 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.366 local terms energy: -133.948862 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.874702 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -141.393 Base-Backbone interact. energy: 1.218 local terms energy: -131.248421 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -487.827907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.827907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763226 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -136.923 Base-Backbone interact. energy: 2.327 local terms energy: -123.320267 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -370.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920107 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.151 local terms energy: -101.036534 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -594.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589050 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.002 local terms energy: -170.181132 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -585.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262158 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.123 local terms energy: -161.554740 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.495 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -551.006511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455823 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -146.156 Base-Backbone interact. energy: 0.204 local terms energy: -153.837211 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -42.219 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -559.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656313 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.639 local terms energy: -153.766616 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.790115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.414006 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.834 local terms energy: -136.315532 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -511.133955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.185749 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -138.767 Base-Backbone interact. energy: 1.865 local terms energy: -139.730705 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -491.023579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360015 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.064 local terms energy: -133.732080 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -520.534949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176658 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -144.430 Base-Backbone interact. energy: 3.061 local terms energy: -129.784022 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.950 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -499.734983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078740 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.462 local terms energy: -135.438405 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -395.539322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.539322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.532656 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.167 local terms energy: -104.243301 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -585.108490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543538 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -164.293056 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -576.719181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032542 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -155.284754 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -553.179084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402499 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.435 local terms energy: -142.593721 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -43.851 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: 78 Temperature: 1.050000 Total energy: -538.127304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989097 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -143.132 Base-Backbone interact. energy: -1.142 local terms energy: -148.967520 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.147 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -542.827077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427595 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -154.111 Base-Backbone interact. energy: 1.443 local terms energy: -138.284987 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.210 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -507.476672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568742 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -137.767 Base-Backbone interact. energy: 0.233 local terms energy: -134.798912 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -511.659519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690154 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.468 local terms energy: -133.756617 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -490.445802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401057 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.870 local terms energy: -133.173216 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -502.655630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.655630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.226255 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -137.971 Base-Backbone interact. energy: 0.539 local terms energy: -134.604173 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -367.050159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.013597 (E_RNA) where: Base-Base interactions energy: -273.843 where: short stacking energy: -97.061 Base-Backbone interact. energy: 1.865 local terms energy: -106.034647 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 10.963 (S_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: 79 Temperature: 0.900000 Total energy: -580.004203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641690 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.001 local terms energy: -167.107273 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -561.542464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862657 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.405 local terms energy: -154.574690 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -567.158236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526665 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.002 local terms energy: -165.201568 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.414 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -541.154298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040872 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -142.828 Base-Backbone interact. energy: 2.273 local terms energy: -150.313945 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -42.615 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -538.237340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299022 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.496 local terms energy: -141.008061 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.807 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -521.748257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545158 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -137.958 Base-Backbone interact. energy: -2.293 local terms energy: -130.322060 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -35.609 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -497.448183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992328 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -129.201 Base-Backbone interact. energy: 2.472 local terms energy: -147.882167 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -494.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574117 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -131.613 Base-Backbone interact. energy: 1.136 local terms energy: -144.575671 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -41.462 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -475.819978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130047 (E_RNA) where: Base-Base interactions energy: -357.680 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.230 local terms energy: -119.220110 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.974 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -350.476448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.476448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.812281 (E_RNA) where: Base-Base interactions energy: -271.923 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.671 local terms energy: -85.218376 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -570.476548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568453 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.506 local terms energy: -153.666017 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -584.183145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518664 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.004 local terms energy: -163.607145 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.321 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -571.775771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511981 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.733182 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.509 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -546.921287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468630 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.978 local terms energy: -143.363389 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.014045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327686 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -141.723 Base-Backbone interact. energy: 0.107 local terms energy: -150.067419 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -43.071 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -515.770858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.770858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151878 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -135.087 Base-Backbone interact. energy: 7.511 local terms energy: -140.163582 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -508.027730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.698949 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -140.088 Base-Backbone interact. energy: 4.184 local terms energy: -147.711641 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -38.490 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.825669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.825669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.219402 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -133.337 Base-Backbone interact. energy: -1.550 local terms energy: -114.419447 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -34.795 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -470.273373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.206730 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.342 local terms energy: -130.345770 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -388.374500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862213 (E_RNA) where: Base-Base interactions energy: -286.903 where: short stacking energy: -106.206 Base-Backbone interact. energy: 0.046 local terms energy: -111.005316 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -572.296312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.296312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099595 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.463 local terms energy: -162.395976 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.803 (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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -582.005783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201257 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.125 local terms energy: -159.630505 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.188977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434092 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.044 local terms energy: -156.411399 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -543.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808475 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -153.589 Base-Backbone interact. energy: 1.100 local terms energy: -153.160718 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -531.107392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189780 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.242 local terms energy: -146.880674 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -514.405989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707145 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.098 local terms energy: -130.765766 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -512.762713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.184584 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.380 local terms energy: -134.570127 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -493.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085241 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -136.549 Base-Backbone interact. energy: 0.876 local terms energy: -142.205068 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.360 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -487.957984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.957984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021383 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -139.428 Base-Backbone interact. energy: 0.319 local terms energy: -111.866349 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -387.820423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.820423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854167 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.282 local terms energy: -100.595944 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 4.034 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -574.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191598 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -154.270 Base-Backbone interact. energy: -1.076 local terms energy: -160.925066 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -582.977128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341341 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.008 local terms energy: -167.669506 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.654957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144525 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.307 local terms energy: -161.748707 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -51.140 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -534.202636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.262750 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.748 local terms energy: -139.502841 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.033876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955500 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -141.392 Base-Backbone interact. energy: 1.458 local terms energy: -145.490772 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -37.311 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: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.566875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.935723 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -149.679 Base-Backbone interact. energy: -2.426 local terms energy: -146.527315 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.771 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -487.540035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.070605 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.546 local terms energy: -132.805836 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -34.468 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -493.771153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386711 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.643 local terms energy: -134.865429 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.185 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -480.055914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294657 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.516 local terms energy: -123.195573 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.257 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -397.277682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.771488 (E_RNA) where: Base-Base interactions energy: -290.548 where: short stacking energy: -110.457 Base-Backbone interact. energy: 0.622 local terms energy: -117.844667 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -569.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464175 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -159.368 Base-Backbone interact. energy: 1.604 local terms energy: -148.111251 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.256 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -584.972476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109375 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.002 local terms energy: -163.696569 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -569.363685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729999 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.001 local terms energy: -148.174581 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.831543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007725 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -147.411 Base-Backbone interact. energy: 1.231 local terms energy: -137.022503 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -539.354788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452024 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -147.471 Base-Backbone interact. energy: -1.553 local terms energy: -140.689622 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -504.774803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.774803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.316919 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.166 local terms energy: -136.633334 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -537.924061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.924061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.381626 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -146.711 Base-Backbone interact. energy: 4.449 local terms energy: -146.377176 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -42.371 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: 83 Temperature: 1.250000 Total energy: -485.350024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.350024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.069652 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.058 local terms energy: -130.211775 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -40.226 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -495.935609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602884 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -133.356 Base-Backbone interact. energy: 2.376 local terms energy: -131.665136 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -381.051833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.051833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.833538 (E_RNA) where: Base-Base interactions energy: -279.103 where: short stacking energy: -91.180 Base-Backbone interact. energy: 1.657 local terms energy: -112.387498 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.336534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478386 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.005 local terms energy: -155.131895 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.751 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: 84 Temperature: 0.950000 Total energy: -560.855571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147864 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -154.564 Base-Backbone interact. energy: 0.437 local terms energy: -149.192233 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.016701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132588 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.007 local terms energy: -154.226143 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -554.479927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.007199 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.226 local terms energy: -149.093575 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.715 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -534.922394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.922394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528993 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.656 local terms energy: -134.858590 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -43.703 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -492.093644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.979216 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.876 local terms energy: -133.668329 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -536.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364930 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.833 local terms energy: -145.824002 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.721 (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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -495.267069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.267069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194645 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -120.393 Base-Backbone interact. energy: -1.690 local terms energy: -135.690049 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -485.696649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212636 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.459 local terms energy: -119.497561 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -34.723 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -384.798440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.378390 (E_RNA) where: Base-Base interactions energy: -268.748 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.952 local terms energy: -122.678611 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -593.591378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638526 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.000 local terms energy: -165.088778 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -586.757076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901831 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.003 local terms energy: -164.047685 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -559.448191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433001 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.173 local terms energy: -148.354719 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -44.208 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: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -536.253989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764507 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.609 local terms energy: -140.376022 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -41.322 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.249402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135448 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -146.060 Base-Backbone interact. energy: -1.159 local terms energy: -139.619837 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -520.671048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.503253 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.685 local terms energy: -137.863978 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -496.873075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.873075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582061 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.165 local terms energy: -130.707806 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -484.475281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441759 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.141 local terms energy: -122.060327 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -475.651305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.651305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.327932 (E_RNA) where: Base-Base interactions energy: -352.988 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.500 local terms energy: -125.839681 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -370.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.824820 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -100.820 Base-Backbone interact. energy: -1.280 local terms energy: -97.623830 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -589.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890646 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.616 local terms energy: -166.144564 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.511 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -577.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411066 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.011 local terms energy: -159.720844 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -548.828660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357139 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -153.790 Base-Backbone interact. energy: 0.930 local terms energy: -138.334064 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -556.296370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756889 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.954 local terms energy: -142.446979 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.952611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571815 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.040 local terms energy: -143.439196 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.383 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -521.916607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047136 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.171 local terms energy: -145.846733 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -43.752 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: 86 Temperature: 1.200000 Total energy: -493.359138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.359138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642309 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.413 local terms energy: -135.808725 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -485.816558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.937382 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.110 local terms energy: -119.610041 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -468.589912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843801 (E_RNA) where: Base-Base interactions energy: -341.960 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.784 local terms energy: -127.099629 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -337.721471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.721471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750614 (E_RNA) where: Base-Base interactions energy: -244.170 where: short stacking energy: -92.357 Base-Backbone interact. energy: 3.177 local terms energy: -106.758253 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 10.029 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -585.757883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962142 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -162.317920 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -570.424349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495739 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.003 local terms energy: -155.034900 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -538.333105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.333105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888689 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.179 local terms energy: -137.098404 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -542.514439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314083 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -133.838 Base-Backbone interact. energy: 2.346 local terms energy: -149.904006 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.163 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -541.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855086 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -145.351 Base-Backbone interact. energy: 0.368 local terms energy: -149.511182 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -529.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.549647 (E_RNA) where: Base-Base interactions energy: -397.489 where: short stacking energy: -150.898 Base-Backbone interact. energy: 0.196 local terms energy: -133.257087 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -42.494 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500201 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.996 local terms energy: -136.373118 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -496.205148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442038 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -136.297 Base-Backbone interact. energy: 0.599 local terms energy: -124.991878 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -40.829 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -460.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.077291 (E_RNA) where: Base-Base interactions energy: -328.016 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.581 local terms energy: -133.480103 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.814 (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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -367.869067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.869067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.348260 (E_RNA) where: Base-Base interactions energy: -280.853 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.595 local terms energy: -93.900561 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 7.479 (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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -590.403874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688772 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -165.927354 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -589.276121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929555 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.000 local terms energy: -167.004804 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.206 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -546.961906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295946 (E_RNA) where: Base-Base interactions energy: -402.332 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.827 local terms energy: -144.136203 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -539.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268026 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.876 local terms energy: -146.007727 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.603 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -549.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522397 (E_RNA) where: Base-Base interactions energy: -402.994 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.268 local terms energy: -146.260389 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -538.922974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115197 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -143.920 Base-Backbone interact. energy: 4.101 local terms energy: -150.566351 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -509.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891999 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -145.390 Base-Backbone interact. energy: 0.215 local terms energy: -127.371899 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -41.533 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -485.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.778115 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.127 local terms energy: -123.393447 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.341 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -474.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613902 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -127.920 Base-Backbone interact. energy: 2.495 local terms energy: -135.795276 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -360.427721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.427721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.670989 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -98.523 Base-Backbone interact. energy: 1.828 local terms energy: -94.541400 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -586.475052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712334 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.292 local terms energy: -160.647916 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -589.775341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970387 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.000 local terms energy: -167.735070 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -550.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936041 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.875 local terms energy: -155.476692 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -42.457 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: 89 Temperature: 1.050000 Total energy: -543.997489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307012 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -146.843 Base-Backbone interact. energy: -1.431 local terms energy: -148.836364 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -39.967 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -550.900546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605102 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.559 local terms energy: -151.432153 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -529.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214691 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.345 local terms energy: -138.158851 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.577 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -525.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630923 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.980 local terms energy: -141.684633 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -485.696369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.514615 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -134.473 Base-Backbone interact. energy: 1.259 local terms energy: -139.105172 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.443 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -476.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.616435 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.939 local terms energy: -138.093277 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -377.402726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043738 (E_RNA) where: Base-Base interactions energy: -276.931 where: short stacking energy: -106.313 Base-Backbone interact. energy: -1.262 local terms energy: -111.850291 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -28.096 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152568 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.002 local terms energy: -170.157903 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.362 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -588.269671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474685 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.383598 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.221 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: 90 Temperature: 1.000000 Total energy: -551.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845414 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -148.980 Base-Backbone interact. energy: 2.104 local terms energy: -148.111549 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -538.086018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.247919 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -149.938 Base-Backbone interact. energy: 1.949 local terms energy: -136.040556 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -38.367 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -557.581360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033174 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.626 local terms energy: -147.719034 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -526.575496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079767 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -147.993 Base-Backbone interact. energy: 0.981 local terms energy: -135.839103 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -522.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544154 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -143.307 Base-Backbone interact. energy: 2.803 local terms energy: -139.214801 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -493.210268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475495 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.355 local terms energy: -120.477385 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.147487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.147487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931964 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.086 local terms energy: -125.675952 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -360.635736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.693628 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -82.704 Base-Backbone interact. energy: 1.114 local terms energy: -109.045027 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 9.058 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -593.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736346 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -165.875619 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910024 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.156 local terms energy: -163.026645 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.486 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -544.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659889 (E_RNA) where: Base-Base interactions energy: -395.964 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.200 local terms energy: -148.495961 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.274 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -548.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270908 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.467 local terms energy: -149.471040 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.034 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: 91 Temperature: 1.100000 Total energy: -537.445264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601797 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.502 local terms energy: -152.129916 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -518.066106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918273 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -145.826 Base-Backbone interact. energy: 1.370 local terms energy: -130.552231 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -506.769604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103852 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -142.171 Base-Backbone interact. energy: 1.581 local terms energy: -124.072185 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -509.284539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.284539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476418 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.313 local terms energy: -144.018627 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -496.099051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414792 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.365 local terms energy: -135.022136 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -371.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113524 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -88.544 Base-Backbone interact. energy: 2.039 local terms energy: -118.004823 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -588.910655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953834 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.003 local terms energy: -159.590697 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.344 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -585.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033591 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.000 local terms energy: -162.037315 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.153462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510744 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.569 local terms energy: -138.759518 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -545.425816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328424 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -145.803 Base-Backbone interact. energy: -1.308 local terms energy: -143.994608 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.133 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -526.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167824 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -140.201 Base-Backbone interact. energy: 1.899 local terms energy: -145.244385 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.971 (S_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: 92 Temperature: 1.150000 Total energy: -525.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016218 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.458 local terms energy: -136.637769 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.060 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -514.873659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.873659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415166 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -140.179 Base-Backbone interact. energy: 4.121 local terms energy: -129.417573 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.089044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398218 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -138.655 Base-Backbone interact. energy: 0.554 local terms energy: -131.712818 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -501.057950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560264 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -142.310 Base-Backbone interact. energy: -2.775 local terms energy: -125.481670 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -357.171430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.171430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067334 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -85.949 Base-Backbone interact. energy: 0.182 local terms energy: -118.259551 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -593.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608508 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.741862 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -586.618222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933628 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -160.085630 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.704 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: 93 Temperature: 1.000000 Total energy: -554.866726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.866726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171575 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.418 local terms energy: -154.515530 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.176 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: 93 Temperature: 1.050000 Total energy: -551.194577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763548 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -148.765 Base-Backbone interact. energy: -2.434 local terms energy: -143.051385 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -534.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447122 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -147.328 Base-Backbone interact. energy: 0.352 local terms energy: -140.597529 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -40.568 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.735494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494926 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -147.242 Base-Backbone interact. energy: 1.491 local terms energy: -126.734577 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -506.762627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.762627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.489792 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.736 local terms energy: -141.156896 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -501.534229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.534229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116361 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -138.737 Base-Backbone interact. energy: 0.749 local terms energy: -130.417190 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -494.328623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.328623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120296 (E_RNA) where: Base-Base interactions energy: -376.293 where: short stacking energy: -142.829 Base-Backbone interact. energy: -1.279 local terms energy: -117.548400 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -371.454513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157433 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -102.469 Base-Backbone interact. energy: -1.136 local terms energy: -103.783294 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -590.051022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390297 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.001 local terms energy: -160.851704 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.888 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -591.719479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354866 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -161.166833 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -557.740603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959675 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.404 local terms energy: -140.380341 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -555.034870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.034870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599799 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -147.113 Base-Backbone interact. energy: -4.239 local terms energy: -144.912875 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -40.645 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -541.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052304 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -151.805 Base-Backbone interact. energy: 2.465 local terms energy: -145.559014 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -40.345 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -532.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828956 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -141.286 Base-Backbone interact. energy: 0.809 local terms energy: -145.093382 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.588 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -497.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.025056 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.664 local terms energy: -130.000575 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.787 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -502.204634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606045 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.258 local terms energy: -121.803918 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -31.747 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -494.836500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978386 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -136.791 Base-Backbone interact. energy: 2.722 local terms energy: -132.970276 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.891 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -343.518867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.518867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.258074 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -93.613 Base-Backbone interact. energy: 2.306 local terms energy: -110.979968 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 13.739 (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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -599.500943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648876 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.001 local terms energy: -168.124881 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -51.866 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -594.662019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896282 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.009 local terms energy: -159.311129 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -560.566592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177502 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.642 local terms energy: -147.858780 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -541.743541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256898 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.600 local terms energy: -147.231936 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -540.222080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717291 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -139.351 Base-Backbone interact. energy: -1.998 local terms energy: -141.695331 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544707 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.082 local terms energy: -130.426359 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -501.677577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611130 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -133.979 Base-Backbone interact. energy: 1.321 local terms energy: -126.168641 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -38.950 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.695086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.695086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.906621 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.819 local terms energy: -127.662047 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -492.715015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.715015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.213871 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -139.684 Base-Backbone interact. energy: 1.665 local terms energy: -119.127160 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -342.465964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.465964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.438352 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -91.528 Base-Backbone interact. energy: 0.888 local terms energy: -104.646182 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -594.306489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833156 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.008 local terms energy: -170.602619 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.255 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -585.504377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620607 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.000 local terms energy: -166.874353 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -547.540573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747256 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -146.530 Base-Backbone interact. energy: 0.138 local terms energy: -147.515460 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.207 (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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -547.215068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669922 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -146.249 Base-Backbone interact. energy: -1.486 local terms energy: -144.008225 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742964 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -150.862 Base-Backbone interact. energy: -2.047 local terms energy: -145.798103 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.839 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.919322 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -142.374 Base-Backbone interact. energy: 1.189 local terms energy: -145.305030 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -36.204 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -521.714411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509153 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -144.657 Base-Backbone interact. energy: 2.747 local terms energy: -135.993698 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -484.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.019843 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -134.768 Base-Backbone interact. energy: -1.129 local terms energy: -116.749007 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -497.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951517 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.058 local terms energy: -128.756388 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -335.310803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.310803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388381 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.519 local terms energy: -105.813006 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 13.078 (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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -593.103883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220810 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.002 local terms energy: -164.324780 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.533 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -580.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478181 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.167 local terms energy: -159.875823 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -550.673881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.852988 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.358 local terms energy: -150.835366 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.478 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -537.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304483 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.047 local terms energy: -147.417899 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -37.957 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -531.066293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.066293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730972 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -144.546 Base-Backbone interact. energy: 1.542 local terms energy: -144.118061 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -508.273490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101958 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -138.115 Base-Backbone interact. energy: 0.035 local terms energy: -144.121876 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 4.828 (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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -519.715433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496942 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.062 local terms energy: -134.010890 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -498.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368479 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -145.101 Base-Backbone interact. energy: 2.759 local terms energy: -124.390819 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.884 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.201852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.336089 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.434 local terms energy: -127.913612 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -327.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512430 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.028 local terms energy: -107.837171 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 11.334 (S_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: 98 Temperature: 0.900000 Total energy: -587.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597478 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -158.067764 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -589.406458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691419 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -169.475888 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.714 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -556.154100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960561 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -148.482 Base-Backbone interact. energy: 0.124 local terms energy: -144.951898 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.748 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.636636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875342 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.332 local terms energy: -151.053540 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -529.687449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292115 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -146.046 Base-Backbone interact. energy: -1.276 local terms energy: -139.459016 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -503.171667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.827492 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.787 local terms energy: -129.194163 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.104026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552298 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.320 local terms energy: -132.596888 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -504.867280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696570 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -136.750 Base-Backbone interact. energy: 5.540 local terms energy: -126.445841 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -497.861841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337552 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -131.976 Base-Backbone interact. energy: 0.620 local terms energy: -130.196862 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -306.218046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.218046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004638 (E_RNA) where: Base-Base interactions energy: -225.249 where: short stacking energy: -68.617 Base-Backbone interact. energy: 3.123 local terms energy: -96.879264 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 12.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -585.340976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506150 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.002 local terms energy: -164.940454 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -580.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677073 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.003 local terms energy: -161.800050 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -53.279 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -556.746112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492616 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.606 local terms energy: -156.977474 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.323354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134043 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -158.052 Base-Backbone interact. energy: 0.220 local terms energy: -153.800047 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -40.761 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -534.895963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303931 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.423 local terms energy: -144.083512 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087824 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.491 local terms energy: -125.561593 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.294 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -502.915496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303170 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.649 local terms energy: -114.917039 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.016660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.016660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060267 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -136.466 Base-Backbone interact. energy: 0.128 local terms energy: -133.168779 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -513.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287662 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -140.151 Base-Backbone interact. energy: 0.508 local terms energy: -133.787022 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.174 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -302.211154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.211154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.229689 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -82.502 Base-Backbone interact. energy: -1.269 local terms energy: -89.600809 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 22.019 (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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -589.347033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685081 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.041 local terms energy: -169.614092 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -574.704583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993868 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.003 local terms energy: -158.234007 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.283597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.283597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684177 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.569 local terms energy: -158.405696 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -541.796703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.796703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427395 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.256 local terms energy: -146.446998 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -39.281 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -542.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448613 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.073 local terms energy: -148.014779 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.823 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -526.409615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131524 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.299 local terms energy: -131.420669 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -505.120139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.120139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426403 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -145.810 Base-Backbone interact. energy: 2.588 local terms energy: -127.136918 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -38.162 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -515.587010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807503 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -132.772 Base-Backbone interact. energy: 5.696 local terms energy: -139.503073 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -41.775 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -485.608209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.608209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.801903 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.853 local terms energy: -128.819546 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -274.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.066665 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.806 local terms energy: -91.357063 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 17.692 (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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -592.701561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001348 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -165.421 Base-Backbone interact. energy: 0.341 local terms energy: -166.394409 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332684 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -167.420798 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -557.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910078 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -148.422 Base-Backbone interact. energy: 0.223 local terms energy: -152.300911 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -540.188778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851723 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.174 local terms energy: -143.761853 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -40.184 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -537.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.750173 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.970 local terms energy: -140.708553 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -510.912417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165298 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -129.166 Base-Backbone interact. energy: -2.224 local terms energy: -141.175822 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.181 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -523.904129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024928 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.680 local terms energy: -139.296200 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -493.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809442 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -136.181 Base-Backbone interact. energy: 3.028 local terms energy: -124.395767 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -37.031 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -510.740730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.740730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794578 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.429 local terms energy: -129.051669 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -267.584722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.584722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890158 (E_RNA) where: Base-Base interactions energy: -190.414 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.257 local terms energy: -93.218859 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 16.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -600.694362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161912 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.289 local terms energy: -170.944574 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.927 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -582.589179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858954 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.000 local terms energy: -168.872635 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -544.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260442 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -156.235 Base-Backbone interact. energy: 2.374 local terms energy: -134.199983 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -544.948287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732164 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -140.407 Base-Backbone interact. energy: -1.093 local terms energy: -149.831515 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.299 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -528.438579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.362134 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -145.076 Base-Backbone interact. energy: 1.366 local terms energy: -137.812821 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -510.321661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317923 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -144.413 Base-Backbone interact. energy: 1.766 local terms energy: -130.227980 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.996 (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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -519.835733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957468 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -135.106 Base-Backbone interact. energy: -1.253 local terms energy: -142.335029 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.445 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -504.926754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425046 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.387 local terms energy: -135.210315 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -43.680 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -501.662191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.917823 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -133.758 Base-Backbone interact. energy: 0.276 local terms energy: -140.578575 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -319.026292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.026292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.082703 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -78.967 Base-Backbone interact. energy: 4.433 local terms energy: -101.485456 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -595.925834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286585 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.000 local terms energy: -173.696407 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -583.419620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806073 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.095450 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -549.267684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566644 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -148.152 Base-Backbone interact. energy: -1.794 local terms energy: -148.875722 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -532.742542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987869 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -144.445 Base-Backbone interact. energy: -1.554 local terms energy: -145.244356 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -42.671 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -526.816004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.207166 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.790 local terms energy: -129.666223 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -539.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381911 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.481 local terms energy: -129.449005 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -509.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417627 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.983 local terms energy: -137.333609 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.156 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.726001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.778934 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.180 local terms energy: -122.548923 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -493.781813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.824243 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.585 local terms energy: -121.499140 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.952 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -301.043205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269443 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.747 local terms energy: -80.923867 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -597.051222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458143 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.002 local terms energy: -170.672843 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.983386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474728 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.002 local terms energy: -161.946950 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -544.269158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038981 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.574 local terms energy: -144.192052 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -41.428 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -525.023266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.932085 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -148.436 Base-Backbone interact. energy: -1.799 local terms energy: -136.270059 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -38.882 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -552.156403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557787 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.422 local terms energy: -142.909788 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.571643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.864368 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.926 local terms energy: -135.117268 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -526.448546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957262 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -142.654 Base-Backbone interact. energy: 0.028 local terms energy: -132.207662 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -39.625 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -499.497410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.504664 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.050 local terms energy: -132.719505 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.914 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -498.797649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.797649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.695789 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -139.247 Base-Backbone interact. energy: 0.863 local terms energy: -131.953855 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -329.334834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.396568 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -72.820 Base-Backbone interact. energy: 0.619 local terms energy: -97.309529 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 8.062 (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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -590.126182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436829 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.000 local terms energy: -167.097857 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -593.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656201 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.002 local terms energy: -164.746935 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -548.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626771 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -143.795 Base-Backbone interact. energy: -1.423 local terms energy: -148.459806 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -42.435 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -556.080472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758126 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.185 local terms energy: -153.031766 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.678 (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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -532.717673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041457 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -142.777 Base-Backbone interact. energy: 0.210 local terms energy: -137.965736 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -42.171 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: 105 Temperature: 1.150000 Total energy: -523.350096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.350096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898837 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -138.698 Base-Backbone interact. energy: -1.348 local terms energy: -139.115481 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -41.656 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -520.205891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527305 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -146.980 Base-Backbone interact. energy: -1.469 local terms energy: -132.537650 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724212 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -135.262 Base-Backbone interact. energy: 3.730 local terms energy: -137.435538 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -468.510962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.883623 (E_RNA) where: Base-Base interactions energy: -353.427 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.350 local terms energy: -116.107144 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -338.968180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.968180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.502938 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.516 local terms energy: -90.290050 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -594.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484736 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -172.030386 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.869 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.173246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426040 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.001 local terms energy: -172.650610 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -567.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040818 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.286 local terms energy: -153.367167 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -41.798 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: 106 Temperature: 1.050000 Total energy: -544.702553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.702553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020723 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -149.450 Base-Backbone interact. energy: 0.526 local terms energy: -140.705550 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -539.993096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.857977 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -141.870 Base-Backbone interact. energy: -2.084 local terms energy: -148.680089 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -41.144 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: 106 Temperature: 1.150000 Total energy: -548.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018926 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.229 local terms energy: -152.998612 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.095449 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -142.805 Base-Backbone interact. energy: 1.004 local terms energy: -139.819719 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -491.907936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.479766 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -130.654 Base-Backbone interact. energy: -1.649 local terms energy: -129.279594 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -480.888413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277486 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -130.117 Base-Backbone interact. energy: 0.132 local terms energy: -122.785577 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 2.389 (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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -338.633309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.297859 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -76.835 Base-Backbone interact. energy: 3.215 local terms energy: -110.028889 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648968 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.002 local terms energy: -165.479203 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -589.443661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671552 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.870131 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -552.251223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907033 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -153.523 Base-Backbone interact. energy: 2.481 local terms energy: -141.196497 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.656 (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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -544.918291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756156 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -145.420 Base-Backbone interact. energy: 3.121 local terms energy: -152.247566 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -544.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450773 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.693 local terms energy: -151.526629 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -525.493834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.575784 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -141.799 Base-Backbone interact. energy: 0.544 local terms energy: -148.655621 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -527.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524402 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -144.164 Base-Backbone interact. energy: 0.540 local terms energy: -136.035714 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -37.190 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -485.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829029 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -135.001 Base-Backbone interact. energy: 1.372 local terms energy: -126.765567 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -490.303230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.303230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615758 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -131.021 Base-Backbone interact. energy: 0.991 local terms energy: -127.739988 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -330.271881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.271881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704068 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -83.531 Base-Backbone interact. energy: 0.532 local terms energy: -97.734067 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 5.432 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.373020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574329 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.055798 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -586.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075378 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.043 local terms energy: -165.969512 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.894 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -557.427784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121437 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.463 local terms energy: -155.470609 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -43.221 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -546.592097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600909 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.571 local terms energy: -152.412253 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -39.168 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -536.169616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.169616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572270 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -141.792 Base-Backbone interact. energy: -1.078 local terms energy: -148.624030 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -39.993 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -536.963766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.963766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487389 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -145.050 Base-Backbone interact. energy: 0.879 local terms energy: -152.206199 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -499.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886902 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -139.457 Base-Backbone interact. energy: 0.872 local terms energy: -122.025183 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.713 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -509.606532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895622 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -144.263 Base-Backbone interact. energy: 2.783 local terms energy: -129.215058 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -40.349 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -497.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020421 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.885 local terms energy: -126.272866 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -366.297647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.297647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631342 (E_RNA) where: Base-Base interactions energy: -270.497 where: short stacking energy: -83.903 Base-Backbone interact. energy: 1.529 local terms energy: -102.664148 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 5.334 (S_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: 109 Temperature: 0.900000 Total energy: -582.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856757 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.122265 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -584.671205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293236 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.000 local terms energy: -168.890963 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -52.230 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -545.959133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501054 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.559 local terms energy: -146.234249 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -542.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377821 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.441 local terms energy: -142.639345 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -546.672893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715511 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.409 local terms energy: -146.342628 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.157 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -527.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.363709 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.808 local terms energy: -132.910503 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -500.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.329509 (E_RNA) where: Base-Base interactions energy: -371.198 where: short stacking energy: -141.733 Base-Backbone interact. energy: 1.879 local terms energy: -133.009717 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -36.350 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -508.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760803 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -137.588 Base-Backbone interact. energy: 2.872 local terms energy: -134.980352 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -495.535038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.498164 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -130.318 Base-Backbone interact. energy: 1.794 local terms energy: -135.246804 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.927 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -357.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407277 (E_RNA) where: Base-Base interactions energy: -276.440 where: short stacking energy: -97.956 Base-Backbone interact. energy: 0.226 local terms energy: -85.192822 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -592.431494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671169 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -162.118510 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.880 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -581.412349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666954 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.002 local terms energy: -163.586394 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -544.550065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036416 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.431 local terms energy: -134.414761 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -542.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046946 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.409 local terms energy: -140.658523 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -527.456654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233510 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.194 local terms energy: -130.688847 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -538.449406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768149 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.392 local terms energy: -141.233040 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.474706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.474706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172022 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -137.032 Base-Backbone interact. energy: -1.893 local terms energy: -126.393959 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -478.691252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.691252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.536997 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.092 local terms energy: -127.524003 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -35.547 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -496.029768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215710 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.796 local terms energy: -126.188225 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.921 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -382.785207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.785207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738878 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -88.375 Base-Backbone interact. energy: 1.617 local terms energy: -103.998727 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.317237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484362 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.004 local terms energy: -166.295640 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -571.372702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494540 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.350418 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.296 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: 111 Temperature: 1.000000 Total energy: -537.229563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762431 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -152.405 Base-Backbone interact. energy: 2.737 local terms energy: -140.866455 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -42.286 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -540.982788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344767 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.766 local terms energy: -145.909447 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -38.409 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -539.525917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779937 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -144.120 Base-Backbone interact. energy: 1.545 local terms energy: -146.580412 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -515.864750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.864750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209397 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.458 local terms energy: -142.274740 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -41.923 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -519.764553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318132 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -143.313 Base-Backbone interact. energy: 1.048 local terms energy: -134.144771 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.839 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: 111 Temperature: 1.250000 Total energy: -507.414316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.414316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209273 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.149 local terms energy: -127.431420 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -483.894128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901374 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -135.864 Base-Backbone interact. energy: 1.054 local terms energy: -110.100353 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.426 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -367.702983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.880361 (E_RNA) where: Base-Base interactions energy: -271.235 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.285 local terms energy: -104.360250 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 8.177 (S_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: 112 Temperature: 0.900000 Total energy: -591.386425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759760 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.021 local terms energy: -159.197561 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.380 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -585.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574363 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.002 local terms energy: -169.705931 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -544.283149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055175 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -149.508 Base-Backbone interact. energy: 0.443 local terms energy: -151.871739 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -538.015109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480344 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.312 local terms energy: -134.926049 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -500.881340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132545 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -133.975 Base-Backbone interact. energy: -1.109 local terms energy: -133.175119 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.251 (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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.096140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171838 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.289 local terms energy: -136.348987 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.154432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386976 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -140.524 Base-Backbone interact. energy: 3.249 local terms energy: -146.648214 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -510.718495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.703680 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.245 local terms energy: -129.573977 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.561 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -477.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.738117 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -128.135 Base-Backbone interact. energy: -1.075 local terms energy: -113.477442 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -366.060279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062752 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -101.453 Base-Backbone interact. energy: 1.523 local terms energy: -88.924099 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -590.046649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213206 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.002 local terms energy: -166.475111 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -554.219786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543681 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -146.848 Base-Backbone interact. energy: -1.912 local terms energy: -149.451867 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -571.052629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161555 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.477 local terms energy: -155.473092 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -541.443368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649907 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.912 local terms energy: -143.140523 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -529.938136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428839 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.151 local terms energy: -139.002755 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -41.789 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -530.467283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683491 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.413 local terms energy: -136.638248 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -521.548812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.040560 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -144.894 Base-Backbone interact. energy: 0.950 local terms energy: -135.972206 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -506.964465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.089493 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.798 local terms energy: -124.423875 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.622 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -490.361341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929798 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -133.477 Base-Backbone interact. energy: 0.070 local terms energy: -126.746846 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -37.193 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -405.797944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.904567 (E_RNA) where: Base-Base interactions energy: -286.640 where: short stacking energy: -105.977 Base-Backbone interact. energy: -2.730 local terms energy: -121.534661 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -588.645739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745779 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.281 local terms energy: -165.913303 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -568.706968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370327 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.151 local terms energy: -154.994312 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -567.798450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.798450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244300 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.043 local terms energy: -153.463016 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.043 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.214853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.594541 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -151.989 Base-Backbone interact. energy: -1.041 local terms energy: -135.290351 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -528.344752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760785 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -140.779 Base-Backbone interact. energy: 1.315 local terms energy: -131.832818 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -526.070364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019912 (E_RNA) where: Base-Base interactions energy: -385.150 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.834 local terms energy: -141.035726 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -483.257527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.257527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.353400 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.168 local terms energy: -126.997696 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -491.919133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.157589 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.764 local terms energy: -128.716567 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.238 (S_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: 114 Temperature: 1.300000 Total energy: -495.725849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326254 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -130.373 Base-Backbone interact. energy: 5.306 local terms energy: -123.327250 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -366.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.704460 (E_RNA) where: Base-Base interactions energy: -267.384 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.296 local terms energy: -105.024414 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 6.558 (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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -587.147109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441206 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.217 local terms energy: -162.438971 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132919 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.002 local terms energy: -154.008036 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -553.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329365 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -150.153 Base-Backbone interact. energy: 1.499 local terms energy: -144.975869 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.170 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -552.272010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128285 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -148.318 Base-Backbone interact. energy: 2.599 local terms energy: -152.212039 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -40.617 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -543.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465697 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -151.479 Base-Backbone interact. energy: 0.717 local terms energy: -139.827964 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -512.500926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621275 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.430 local terms energy: -133.800829 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.412 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -527.534476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.114661 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -142.918 Base-Backbone interact. energy: 0.032 local terms energy: -132.260871 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -513.796236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250687 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.310 local terms energy: -131.351810 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.648534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235887 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -140.008 Base-Backbone interact. energy: 2.882 local terms energy: -128.331832 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.921 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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -401.678867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.266534 (E_RNA) where: Base-Base interactions energy: -294.881 where: short stacking energy: -99.837 Base-Backbone interact. energy: 0.411 local terms energy: -111.796837 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -590.992376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076785 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -159.701711 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.286 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -584.733630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212179 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.239 local terms energy: -161.844277 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -554.507131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.507131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743478 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.707 local terms energy: -137.596155 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -544.548435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814020 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.070 local terms energy: -148.363031 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -538.999975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.633394 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.561 local terms energy: -146.940770 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -44.589 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -489.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464626 (E_RNA) where: Base-Base interactions energy: -357.364 where: short stacking energy: -132.121 Base-Backbone interact. energy: 1.109 local terms energy: -134.209506 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -508.602326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.602326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588892 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -133.456 Base-Backbone interact. energy: 1.320 local terms energy: -143.331668 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.179 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -499.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835853 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -136.086 Base-Backbone interact. energy: 0.982 local terms energy: -121.337043 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -499.536649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461290 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -127.596 Base-Backbone interact. energy: 1.040 local terms energy: -134.486155 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -404.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.714165 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -102.117 Base-Backbone interact. energy: 1.544 local terms energy: -100.418432 where: bonds (distance) C4'-P energy: -1.183 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -583.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089149 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -157.869114 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.342 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -586.201005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604180 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.004 local terms energy: -167.699277 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.246975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735748 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.259 local terms energy: -150.766608 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -39.430 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -550.774312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079246 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.753 local terms energy: -145.072544 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -44.942 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -535.523043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502540 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -147.925 Base-Backbone interact. energy: -1.842 local terms energy: -134.588999 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -534.441231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444300 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -145.721 Base-Backbone interact. energy: 1.738 local terms energy: -141.240854 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.710 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.117306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.117306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396403 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -143.529 Base-Backbone interact. energy: 2.319 local terms energy: -123.459799 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -507.502904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476598 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.194 local terms energy: -134.610665 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -495.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141804 (E_RNA) where: Base-Base interactions energy: -373.481 where: short stacking energy: -143.151 Base-Backbone interact. energy: 2.212 local terms energy: -124.872846 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -411.513810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.128877 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -104.006 Base-Backbone interact. energy: 2.381 local terms energy: -104.618743 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -592.662757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954814 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.085 local terms energy: -164.963147 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -582.713759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948138 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.470156 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.273 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -552.417917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550338 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.322 local terms energy: -141.962548 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -544.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805505 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.345 local terms energy: -137.726686 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -534.366649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.950450 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -143.860 Base-Backbone interact. energy: -2.365 local terms energy: -139.712950 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -43.477 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.874350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442934 (E_RNA) where: Base-Base interactions energy: -381.420 where: short stacking energy: -138.704 Base-Backbone interact. energy: 1.153 local terms energy: -146.175999 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -506.166854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.798575 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.952 local terms energy: -142.574730 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -493.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.705432 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.676 local terms energy: -124.735405 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -38.868 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -483.491697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.313283 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -137.904 Base-Backbone interact. energy: 0.663 local terms energy: -125.540774 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -403.574589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.574589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.912895 (E_RNA) where: Base-Base interactions energy: -307.816 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.475 local terms energy: -100.621955 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -587.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361608 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -157.988382 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -582.414793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749329 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.335 local terms energy: -158.973743 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.622 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -557.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414237 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.774 local terms energy: -149.019152 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -45.929 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.731694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645191 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -141.427 Base-Backbone interact. energy: 1.009 local terms energy: -143.484610 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -528.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643082 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.372 local terms energy: -139.849605 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -539.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933193 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -143.995 Base-Backbone interact. energy: -1.258 local terms energy: -140.858548 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -513.617759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412262 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.084 local terms energy: -130.959283 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -489.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966682 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -126.578 Base-Backbone interact. energy: 1.333 local terms energy: -140.255831 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -483.867418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156121 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.672 local terms energy: -118.633633 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -433.314548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.183930 (E_RNA) where: Base-Base interactions energy: -311.169 where: short stacking energy: -112.630 Base-Backbone interact. energy: 3.326 local terms energy: -132.340847 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -584.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608730 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.002 local terms energy: -156.694519 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.341 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -585.283762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534733 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.291 local terms energy: -166.874661 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -553.516874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619464 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -148.151 Base-Backbone interact. energy: 3.927 local terms energy: -145.730407 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -540.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012224 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -144.673 Base-Backbone interact. energy: 0.622 local terms energy: -149.051063 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -46.098 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -526.095236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629119 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -140.470 Base-Backbone interact. energy: 2.903 local terms energy: -142.167968 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.819 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -513.401537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243976 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.477 local terms energy: -137.060344 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.699 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -522.200079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669850 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -135.460 Base-Backbone interact. energy: -1.656 local terms energy: -142.663535 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -512.709111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.596168 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.055 local terms energy: -140.158696 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -508.849542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643339 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.238 local terms energy: -128.857946 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -479.231544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420257 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.007 local terms energy: -126.509326 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -587.614398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879590 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.164 local terms energy: -159.079156 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.809 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: 121 Temperature: 0.950000 Total energy: -554.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244123 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -152.951 Base-Backbone interact. energy: 0.770 local terms energy: -144.785654 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.536 (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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -585.066829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396638 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.003 local terms energy: -156.780359 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -542.019336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581850 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -146.930 Base-Backbone interact. energy: 0.467 local terms energy: -137.058718 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -39.840 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -531.229713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.229713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.169831 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.946 local terms energy: -151.147308 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.449 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -529.989218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525966 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.627 local terms energy: -142.583806 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -42.782 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -507.002668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638350 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -134.377 Base-Backbone interact. energy: 0.606 local terms energy: -138.158108 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -493.933318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.933318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.821602 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.909 local terms energy: -128.492360 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -477.625129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.625129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997342 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.047 local terms energy: -132.078405 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.445 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -464.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847979 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.366 local terms energy: -141.656357 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -600.761405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792388 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.067 local terms energy: -163.000289 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.121 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -559.170026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182864 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -154.339 Base-Backbone interact. energy: 0.990 local terms energy: -146.610887 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.159 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -580.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336034 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.634619 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.723 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -541.525435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375530 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.797 local terms energy: -155.025796 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -39.132 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -525.794931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594127 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -151.918 Base-Backbone interact. energy: 0.078 local terms energy: -138.548176 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -514.579969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.442825 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.538 local terms energy: -143.729136 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -43.626 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -515.919489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.919489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176130 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -138.987 Base-Backbone interact. energy: -1.154 local terms energy: -138.066478 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -511.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668187 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.858 local terms energy: -141.846770 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.084 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -501.697617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.697617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141030 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -137.501 Base-Backbone interact. energy: 0.490 local terms energy: -122.954776 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -36.276 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -484.639735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087925 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.588 local terms energy: -132.224906 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -590.175958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329299 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.007 local terms energy: -164.531379 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.689 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.155235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794465 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.004 local terms energy: -169.518005 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -557.112722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641851 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -150.392 Base-Backbone interact. energy: -1.402 local terms energy: -151.206296 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -41.617 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.844145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316954 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.827 local terms energy: -139.965356 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -529.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903615 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -148.211 Base-Backbone interact. energy: -1.692 local terms energy: -124.961160 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -511.175904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.175904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607337 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -137.222 Base-Backbone interact. energy: 1.207 local terms energy: -131.980268 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316196 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.368 local terms energy: -128.116557 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -507.889391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.889391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155480 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -143.416 Base-Backbone interact. energy: -1.419 local terms energy: -132.862873 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -495.006180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.006180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809468 (E_RNA) where: Base-Base interactions energy: -367.898 where: short stacking energy: -129.817 Base-Backbone interact. energy: 2.090 local terms energy: -130.000670 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -37.058 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -483.268104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891771 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -134.847 Base-Backbone interact. energy: -1.365 local terms energy: -124.248845 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -585.169448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286919 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -162.447431 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.610 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -582.629009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679957 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.036 local terms energy: -165.251920 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -541.068970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205315 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -148.904 Base-Backbone interact. energy: 0.197 local terms energy: -140.021741 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.495 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -534.544249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039124 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -150.754 Base-Backbone interact. energy: 0.474 local terms energy: -132.174707 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -42.562 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -513.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405360 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -140.551 Base-Backbone interact. energy: 3.051 local terms energy: -134.804149 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -526.853218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188945 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -136.920 Base-Backbone interact. energy: 2.311 local terms energy: -135.433224 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -534.592806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.592806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264052 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.516 local terms energy: -134.383003 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -38.778 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -506.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556041 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -138.886 Base-Backbone interact. energy: -1.191 local terms energy: -142.256026 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -487.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.183260 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -130.535 Base-Backbone interact. energy: 1.751 local terms energy: -130.645708 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -471.168088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712471 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.546 local terms energy: -125.997743 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -589.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506714 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -163.632 Base-Backbone interact. energy: 0.428 local terms energy: -162.271475 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -592.069268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284748 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.002 local terms energy: -164.595259 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -547.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357259 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -140.011 Base-Backbone interact. energy: -1.054 local terms energy: -157.331772 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.978 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -536.837364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644457 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.509 local terms energy: -144.163562 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.632 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -527.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998480 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.089 local terms energy: -142.243604 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -520.287825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556986 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.639 local terms energy: -145.089793 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -521.251427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.128349 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.577 local terms energy: -125.615307 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -518.915986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.915986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.462099 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.345 local terms energy: -141.424217 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -488.637432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184137 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -130.100 Base-Backbone interact. energy: -1.057 local terms energy: -125.477938 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.095 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -473.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182695 (E_RNA) where: Base-Base interactions energy: -351.693 where: short stacking energy: -124.952 Base-Backbone interact. energy: 3.153 local terms energy: -127.643232 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -588.453138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704169 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.041 local terms energy: -170.134778 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -576.358248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370804 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -165.038 Base-Backbone interact. energy: 0.015 local terms energy: -150.775126 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -539.987591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.516173 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -155.390 Base-Backbone interact. energy: 4.326 local terms energy: -139.101673 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.670 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -534.985292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285728 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -148.653 Base-Backbone interact. energy: 0.521 local terms energy: -142.317521 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -39.256 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -536.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080621 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -146.266 Base-Backbone interact. energy: 0.674 local terms energy: -147.072208 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -529.765585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.277826 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.328 local terms energy: -145.817088 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -524.024781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.409018 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.584 local terms energy: -149.542463 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -506.679640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.679640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967533 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -139.704 Base-Backbone interact. energy: -2.584 local terms energy: -132.532955 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -508.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.915933 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -138.889 Base-Backbone interact. energy: 1.844 local terms energy: -120.038556 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -476.350140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.350140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158698 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -134.538 Base-Backbone interact. energy: -1.245 local terms energy: -116.347299 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -581.517802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662626 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.002 local terms energy: -159.008591 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -573.826317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959102 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.001 local terms energy: -156.131742 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -554.290909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593582 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -148.056 Base-Backbone interact. energy: 3.186 local terms energy: -153.403761 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.894730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123478 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -149.200 Base-Backbone interact. energy: 1.305 local terms energy: -143.599167 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -524.163289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.163289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621559 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.599 local terms energy: -141.482407 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -40.469 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -529.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300552 (E_RNA) where: Base-Base interactions energy: -380.870 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.981 local terms energy: -148.449778 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.072171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075166 (E_RNA) where: Base-Base interactions energy: -371.225 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.445 local terms energy: -141.404989 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -501.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097241 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -129.813 Base-Backbone interact. energy: 0.639 local terms energy: -131.010093 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -34.142 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -484.579074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.020519 (E_RNA) where: Base-Base interactions energy: -355.523 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.234 local terms energy: -129.264044 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -32.770 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -459.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193990 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -127.240 Base-Backbone interact. energy: -0.474 local terms energy: -116.279593 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -585.057820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283724 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.007 local terms energy: -162.544318 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -582.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222409 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.124 local terms energy: -157.172189 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -551.783041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635309 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -148.432 Base-Backbone interact. energy: 0.168 local terms energy: -149.472319 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.535 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: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -541.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034778 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -143.477 Base-Backbone interact. energy: 1.621 local terms energy: -147.773877 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -542.988425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329443 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.349 local terms energy: -150.877049 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -491.043401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524988 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.484 local terms energy: -139.313294 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.205239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512307 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -139.573 Base-Backbone interact. energy: -2.505 local terms energy: -129.798983 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -496.991199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633219 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -131.308 Base-Backbone interact. energy: 0.859 local terms energy: -127.969368 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -39.097 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -470.708324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.708324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897087 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -127.489 Base-Backbone interact. energy: 1.045 local terms energy: -118.509804 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -495.052943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.052943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.741006 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -133.740 Base-Backbone interact. energy: 0.118 local terms energy: -129.131215 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.540 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -585.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147425 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.003 local terms energy: -164.179450 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -591.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335688 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.549892 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -552.449719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088668 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -145.905 Base-Backbone interact. energy: 0.892 local terms energy: -157.060952 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -556.054857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317585 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.314 local terms energy: -156.261149 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -538.560598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870517 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -148.060 Base-Backbone interact. energy: 0.926 local terms energy: -137.085120 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.357 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.752063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.752063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484957 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -142.771 Base-Backbone interact. energy: -1.372 local terms energy: -134.558155 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 3.733 (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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -485.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713768 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -128.214 Base-Backbone interact. energy: 1.149 local terms energy: -138.696940 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -511.137198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879296 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -132.076 Base-Backbone interact. energy: 0.412 local terms energy: -143.328655 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -474.733954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014861 (E_RNA) where: Base-Base interactions energy: -352.225 where: short stacking energy: -132.452 Base-Backbone interact. energy: 0.229 local terms energy: -127.018719 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -478.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979443 (E_RNA) where: Base-Base interactions energy: -354.524 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.057 local terms energy: -125.398555 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.550 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -591.511978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681217 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.197 local terms energy: -170.546532 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -577.988796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914956 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.163 local terms energy: -158.549047 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.474 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -570.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673895 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -157.310 Base-Backbone interact. energy: 0.726 local terms energy: -158.931321 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -541.776484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137909 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -143.000 Base-Backbone interact. energy: -1.583 local terms energy: -141.261437 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.901643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.901643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.285122 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -140.342 Base-Backbone interact. energy: 2.144 local terms energy: -142.802657 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.850 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -533.314012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381250 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -144.948 Base-Backbone interact. energy: 5.162 local terms energy: -142.919525 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -528.369532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444596 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -132.404 Base-Backbone interact. energy: 2.802 local terms energy: -153.094347 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -40.029 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -497.159994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.159994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558629 (E_RNA) where: Base-Base interactions energy: -360.108 where: short stacking energy: -124.765 Base-Backbone interact. energy: 0.221 local terms energy: -137.672041 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -493.382193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.197776 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -133.341 Base-Backbone interact. energy: 1.956 local terms energy: -133.448134 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -467.641111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937277 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -128.799 Base-Backbone interact. energy: 0.913 local terms energy: -125.566323 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -595.902875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000027 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.000 local terms energy: -172.465578 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.567559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720221 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -171.993925 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.118 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005956 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.869 local terms energy: -156.112620 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -541.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230719 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -140.850 Base-Backbone interact. energy: 1.898 local terms energy: -147.657575 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -39.726 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: 131 Temperature: 1.100000 Total energy: -538.230840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436557 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.204 local terms energy: -139.829373 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -43.181 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -544.646469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169301 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -142.826 Base-Backbone interact. energy: 0.560 local terms energy: -151.089320 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -524.054331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090307 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -143.141 Base-Backbone interact. energy: 0.540 local terms energy: -144.207619 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 1.036 (S_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: 131 Temperature: 1.250000 Total energy: -499.883208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980517 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -133.619 Base-Backbone interact. energy: 2.294 local terms energy: -139.414697 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -465.313653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.313653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863204 (E_RNA) where: Base-Base interactions energy: -338.878 where: short stacking energy: -120.829 Base-Backbone interact. energy: 0.280 local terms energy: -128.265202 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 1.550 (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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -475.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574039 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -130.448 Base-Backbone interact. energy: -1.437 local terms energy: -112.473460 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -36.767 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -589.849623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094618 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.271699 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -586.930784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991634 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.775552 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -566.291813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555256 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.528 local terms energy: -148.654466 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -547.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630508 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -149.336 Base-Backbone interact. energy: -1.564 local terms energy: -148.709922 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -555.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982174 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -152.175 Base-Backbone interact. energy: 1.011 local terms energy: -152.142516 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -520.350998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195153 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -136.542 Base-Backbone interact. energy: -1.818 local terms energy: -150.174922 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.265142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257835 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.622 local terms energy: -132.130869 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.189 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -502.842928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.842928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034661 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -134.287 Base-Backbone interact. energy: 0.976 local terms energy: -119.611268 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.582606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.402002 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -127.390 Base-Backbone interact. energy: 0.064 local terms energy: -145.196138 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -38.251 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -448.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.756289 (E_RNA) where: Base-Base interactions energy: -319.180 where: short stacking energy: -112.182 Base-Backbone interact. energy: 1.113 local terms energy: -133.689349 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -601.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991440 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.000 local terms energy: -158.480008 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -50.040 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -581.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501792 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.001 local terms energy: -158.639432 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.223 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -556.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296050 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.838 local terms energy: -154.105827 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -547.768109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.768109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642744 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -152.224 Base-Backbone interact. energy: 1.258 local terms energy: -137.039121 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.488 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -529.404398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685293 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -144.986 Base-Backbone interact. energy: 4.688 local terms energy: -140.119377 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -41.463 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -516.699835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.699835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910374 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.436 local terms energy: -144.329074 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -501.699326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337661 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.838 local terms energy: -119.441047 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -37.352 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -487.398795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.140801 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -132.880 Base-Backbone interact. energy: 0.824 local terms energy: -132.227085 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -494.171934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.171934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.053499 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -136.694 Base-Backbone interact. energy: -1.170 local terms energy: -122.725719 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.745 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -467.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.005148 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -121.937 Base-Backbone interact. energy: -1.157 local terms energy: -133.505592 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 4.180 (S_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: 134 Temperature: 0.900000 Total energy: -591.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184633 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.002 local terms energy: -165.092315 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -590.268939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534810 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.002 local terms energy: -164.528236 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.024 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -563.045328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.306701 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.423 local terms energy: -158.857573 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.232260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863186 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.323 local terms energy: -142.012441 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.633 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -534.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658082 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -148.620 Base-Backbone interact. energy: -1.403 local terms energy: -131.589744 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -537.405719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983304 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -141.491 Base-Backbone interact. energy: -1.086 local terms energy: -142.016051 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.989 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -485.415723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.271834 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -124.002 Base-Backbone interact. energy: 5.383 local terms energy: -131.751945 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -35.529 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: 134 Temperature: 1.250000 Total energy: -484.220314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.220314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382192 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -134.498 Base-Backbone interact. energy: 1.772 local terms energy: -123.596207 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -458.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795416 (E_RNA) where: Base-Base interactions energy: -345.583 where: short stacking energy: -122.132 Base-Backbone interact. energy: 0.129 local terms energy: -125.341195 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -469.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.675806 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -125.735 Base-Backbone interact. energy: -1.029 local terms energy: -115.846246 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -591.754110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095114 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.009 local terms energy: -166.438246 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -580.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003377 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.006 local terms energy: -162.568456 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -560.700892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049363 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.478 local terms energy: -150.594732 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.779 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: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -544.039240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784250 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -150.511 Base-Backbone interact. energy: -1.861 local terms energy: -144.353941 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.281 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: 135 Temperature: 1.100000 Total energy: -538.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308768 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -146.620 Base-Backbone interact. energy: 4.335 local terms energy: -147.224508 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -515.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.800480 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.364 local terms energy: -127.492417 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -504.764146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.764146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373200 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.849 local terms energy: -127.781418 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -471.076795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.280694 (E_RNA) where: Base-Base interactions energy: -341.450 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.896 local terms energy: -131.934161 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -491.398202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.844637 (E_RNA) where: Base-Base interactions energy: -366.049 where: short stacking energy: -136.275 Base-Backbone interact. energy: 1.757 local terms energy: -130.552716 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.228 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -486.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.557225 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -132.637 Base-Backbone interact. energy: 1.848 local terms energy: -127.455894 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -589.444791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614084 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.002 local terms energy: -169.138173 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -577.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273453 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.005 local terms energy: -163.237392 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.239 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -567.291530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458060 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.392 local terms energy: -154.312455 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -547.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149111 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -154.530 Base-Backbone interact. energy: 1.509 local terms energy: -139.304209 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -40.188 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -529.855321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330954 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -137.360 Base-Backbone interact. energy: -1.626 local terms energy: -140.738404 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -525.416311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868824 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -145.655 Base-Backbone interact. energy: 8.829 local terms energy: -140.527496 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.518 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -479.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591344 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.073 local terms energy: -123.010287 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -33.994 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -488.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562808 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -127.711 Base-Backbone interact. energy: 3.192 local terms energy: -127.388760 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -491.008197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328199 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -133.460 Base-Backbone interact. energy: 0.178 local terms energy: -120.513895 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -472.387983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.387983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.820472 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -132.812 Base-Backbone interact. energy: 0.586 local terms energy: -119.008548 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -595.322586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334894 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -167.287287 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -584.384537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.384537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749430 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -166.589388 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.615 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -556.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833914 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.549 local terms energy: -154.636748 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -535.645866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.645866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728407 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -138.162 Base-Backbone interact. energy: 1.583 local terms energy: -151.652081 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -543.591745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194895 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -147.425 Base-Backbone interact. energy: -1.217 local terms energy: -138.913897 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -528.306036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696500 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.999 local terms energy: -145.172628 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -42.058 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -490.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846062 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -132.326 Base-Backbone interact. energy: 0.105 local terms energy: -126.607761 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.208 (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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -493.763810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545020 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -137.147 Base-Backbone interact. energy: 1.503 local terms energy: -121.527506 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -491.511707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707108 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -128.455 Base-Backbone interact. energy: 3.308 local terms energy: -149.274115 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 2.195 (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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -464.326418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.887029 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.998 local terms energy: -108.638339 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -591.283421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483524 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.009 local terms energy: -154.655292 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -587.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267106 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.003 local terms energy: -162.959855 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.642 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -574.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178911 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.372 local terms energy: -157.983543 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.914 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: 138 Temperature: 1.050000 Total energy: -534.916758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.916758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.333653 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -147.254 Base-Backbone interact. energy: 1.106 local terms energy: -136.567031 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -537.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500561 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.221 local terms energy: -133.555736 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -526.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163182 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -142.533 Base-Backbone interact. energy: -1.215 local terms energy: -135.151891 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -492.548383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.286414 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.966 local terms energy: -122.697933 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -36.908 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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -474.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074137 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -128.471 Base-Backbone interact. energy: -0.709 local terms energy: -130.535335 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.816878 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -130.645 Base-Backbone interact. energy: 0.580 local terms energy: -129.909381 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -476.863308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.863308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417840 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -130.379 Base-Backbone interact. energy: -2.689 local terms energy: -125.030143 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -588.415480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858302 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.004 local terms energy: -164.726613 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.048 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -593.697014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847722 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -172.021335 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -554.901168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096099 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.844 local terms energy: -145.528743 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -542.519176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864005 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.527 local terms energy: -145.923124 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -532.727306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101735 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -145.103 Base-Backbone interact. energy: -1.291 local terms energy: -139.201033 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -513.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654513 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -131.061 Base-Backbone interact. energy: 1.713 local terms energy: -129.819178 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -40.079 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -490.921262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545441 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -129.598 Base-Backbone interact. energy: -1.856 local terms energy: -132.958373 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -511.149106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.149106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047872 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.588 local terms energy: -136.985915 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -41.724 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -465.511419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.511419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.512123 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -128.014 Base-Backbone interact. energy: 1.710 local terms energy: -129.707382 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -476.949390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028687 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -130.069 Base-Backbone interact. energy: 5.248 local terms energy: -117.490034 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -588.885201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945027 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.170342 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -582.702371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188167 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.165 local terms energy: -158.557045 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -536.787151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.787151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332941 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -152.343 Base-Backbone interact. energy: -1.015 local terms energy: -142.445389 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -540.307066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740179 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -145.601 Base-Backbone interact. energy: 0.051 local terms energy: -149.214071 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -527.724117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.000908 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.648 local terms energy: -136.597959 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -39.547 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -522.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424756 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -140.247 Base-Backbone interact. energy: 5.435 local terms energy: -132.779480 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -496.591883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.318215 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.413 local terms energy: -132.529915 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -485.577737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.800750 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.810 local terms energy: -122.513617 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -488.004848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.577099 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.998 local terms energy: -137.679372 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -463.402916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.402916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328890 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.589 local terms energy: -110.497839 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -595.595142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816811 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.003 local terms energy: -167.728867 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -52.249 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -567.649733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.649733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023869 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -151.175 Base-Backbone interact. energy: 1.483 local terms energy: -157.660966 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -39.509 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -582.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084311 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.158 local terms energy: -160.698313 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -538.025180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398873 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.526 local terms energy: -138.827657 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -534.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037517 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -144.500 Base-Backbone interact. energy: -1.436 local terms energy: -140.198579 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -513.091600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.272319 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -136.273 Base-Backbone interact. energy: 1.576 local terms energy: -139.221131 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.463 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -515.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.354625 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -144.622 Base-Backbone interact. energy: 0.975 local terms energy: -141.140774 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.969 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -507.761867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889786 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.811 local terms energy: -129.780799 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -486.752483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.752483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.042051 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -133.757 Base-Backbone interact. energy: -1.550 local terms energy: -119.286088 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -467.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256481 (E_RNA) where: Base-Base interactions energy: -346.904 where: short stacking energy: -133.032 Base-Backbone interact. energy: 2.365 local terms energy: -125.717335 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -599.014141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267676 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.291 local terms energy: -174.672061 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -550.093450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447320 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -147.495 Base-Backbone interact. energy: 0.644 local terms energy: -149.893952 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -577.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096114 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.355 local terms energy: -167.477647 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.581 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -545.897086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679810 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.582 local terms energy: -147.262755 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -529.129584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111207 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -144.985 Base-Backbone interact. energy: 0.756 local terms energy: -134.066269 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -505.953631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361512 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -132.258 Base-Backbone interact. energy: -1.247 local terms energy: -133.550508 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -503.228859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.228859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.841838 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -136.957 Base-Backbone interact. energy: -0.204 local terms energy: -141.756811 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -490.388899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.579992 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.160 local terms energy: -124.630062 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.940 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -491.361228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.361228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559018 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -129.744 Base-Backbone interact. energy: 4.112 local terms energy: -120.085869 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -458.866132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.168901 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.270 local terms energy: -119.703353 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -590.549303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061549 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.002 local terms energy: -166.244933 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -581.085022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364080 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.008 local terms energy: -157.097595 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -553.951897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.104254 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -148.814 Base-Backbone interact. energy: 0.130 local terms energy: -150.207507 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -541.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212431 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.128 local terms energy: -143.969546 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -519.155015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937887 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -137.524 Base-Backbone interact. energy: -1.274 local terms energy: -130.381894 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -527.201655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768443 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -146.704 Base-Backbone interact. energy: -1.029 local terms energy: -138.026059 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -515.909009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372232 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.771 local terms energy: -128.622760 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.818 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -507.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.145716 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.610 local terms energy: -125.013191 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -36.622 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -477.603468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.723260 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -135.078 Base-Backbone interact. energy: 3.158 local terms energy: -123.001552 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -462.580474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.847533 (E_RNA) where: Base-Base interactions energy: -346.271 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.319 local terms energy: -120.256896 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992907 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.004 local terms energy: -174.364762 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.307 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -585.328728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889463 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.535750 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.224 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -549.670840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282066 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.151 local terms energy: -147.510597 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.620256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808528 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.473 local terms energy: -143.026716 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.061070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424311 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.310 local terms energy: -124.998617 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378775 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -147.908 Base-Backbone interact. energy: 0.712 local terms energy: -137.714535 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.246498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868221 (E_RNA) where: Base-Base interactions energy: -371.951 where: short stacking energy: -132.653 Base-Backbone interact. energy: 2.439 local terms energy: -131.355572 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.332 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -507.281724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.281724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519973 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -144.312 Base-Backbone interact. energy: 3.086 local terms energy: -129.506777 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 1.238 (S_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: 144 Temperature: 1.300000 Total energy: -463.465609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879761 (E_RNA) where: Base-Base interactions energy: -341.991 where: short stacking energy: -127.991 Base-Backbone interact. energy: 0.786 local terms energy: -125.674391 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.012 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.216340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788580 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -137.039 Base-Backbone interact. energy: 0.117 local terms energy: -118.337083 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602951 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.041 local terms energy: -160.602002 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.960 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -561.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937443 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -156.207 Base-Backbone interact. energy: -1.143 local terms energy: -148.476788 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -48.016 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -570.758058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995326 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.001 local terms energy: -153.626541 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.134 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: 145 Temperature: 1.050000 Total energy: -532.309518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829896 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -151.371 Base-Backbone interact. energy: 2.787 local terms energy: -138.782618 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -43.691 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -509.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.350439 (E_RNA) where: Base-Base interactions energy: -369.171 where: short stacking energy: -131.672 Base-Backbone interact. energy: -1.129 local terms energy: -140.448032 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -528.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723224 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.158 local terms energy: -148.818901 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -37.445 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -518.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554140 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.392 local terms energy: -140.728373 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -39.316 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -462.295351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.885459 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -123.806 Base-Backbone interact. energy: 0.530 local terms energy: -134.982129 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -519.306561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.306561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809856 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.308 local terms energy: -136.842498 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.203 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -477.740975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930906 (E_RNA) where: Base-Base interactions energy: -350.301 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.438 local terms energy: -129.192327 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -577.131904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622128 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.108 local terms energy: -156.410034 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -585.506748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658544 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.879457 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -575.190257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246147 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.734580 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.104 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -539.579158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.867114 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -142.807 Base-Backbone interact. energy: 1.181 local terms energy: -144.300198 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -36.241 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: 146 Temperature: 1.100000 Total energy: -535.421196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.421196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678482 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.707 local terms energy: -144.655171 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -529.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040812 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -138.636 Base-Backbone interact. energy: -2.230 local terms energy: -141.295242 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -528.763065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.763065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073778 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -149.948 Base-Backbone interact. energy: 2.149 local terms energy: -130.030687 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -42.408 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -475.664265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613138 (E_RNA) where: Base-Base interactions energy: -345.586 where: short stacking energy: -132.464 Base-Backbone interact. energy: 0.366 local terms energy: -134.393051 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -514.807069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848790 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.138 local terms energy: -128.223285 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.042 (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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -478.196061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833803 (E_RNA) where: Base-Base interactions energy: -349.118 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.140 local terms energy: -130.855242 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -579.254112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379113 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.370 local terms energy: -166.602563 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.136266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610165 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.248743 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -575.671207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934164 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -158.706 Base-Backbone interact. energy: 0.107 local terms energy: -163.323357 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -539.965463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805939 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -138.783 Base-Backbone interact. energy: 0.266 local terms energy: -143.778107 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.028 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -529.530354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851967 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -140.696 Base-Backbone interact. energy: 1.322 local terms energy: -136.056298 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.025 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -542.939831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597725 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.222 local terms energy: -146.794436 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -520.716991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.716991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207414 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.267 local terms energy: -129.949720 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -519.510607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183765 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.464 local terms energy: -138.237049 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -457.316207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.690386 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -121.227 Base-Backbone interact. energy: 0.107 local terms energy: -117.702390 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -488.554082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.554082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702881 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -126.841 Base-Backbone interact. energy: 1.790 local terms energy: -134.625640 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -584.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067496 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.041 local terms energy: -157.788312 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.192 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -578.382623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653510 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -157.431 Base-Backbone interact. energy: 1.844 local terms energy: -163.342005 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -576.088085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585575 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.007 local terms energy: -158.870691 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.449 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -542.848140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403083 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -143.395 Base-Backbone interact. energy: -2.291 local terms energy: -147.933425 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -542.005017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913491 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.577 local terms energy: -153.364876 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138378 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -148.411 Base-Backbone interact. energy: 2.002 local terms energy: -139.192020 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -524.013999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.013999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667249 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -146.044 Base-Backbone interact. energy: 4.082 local terms energy: -138.962757 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -41.058 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -503.806988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.806988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.525071 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -143.797 Base-Backbone interact. energy: 0.448 local terms energy: -125.450459 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -471.501208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.501208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646324 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -126.016 Base-Backbone interact. energy: -1.521 local terms energy: -124.143122 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -40.999 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -443.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.091856 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -120.129 Base-Backbone interact. energy: -2.206 local terms energy: -109.662619 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -7.751 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -583.795421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063331 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.001 local terms energy: -165.880171 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -586.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015588 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.001 local terms energy: -164.906233 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -571.550790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288046 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.647 local terms energy: -154.215008 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -538.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177863 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -142.453 Base-Backbone interact. energy: 0.208 local terms energy: -150.761531 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.572652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.325459 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -145.468 Base-Backbone interact. energy: 3.587 local terms energy: -144.962864 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -524.968614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687458 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.772 local terms energy: -136.064043 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -518.479246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122750 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.818 local terms energy: -132.194269 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -488.943917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029210 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -136.164 Base-Backbone interact. energy: -1.037 local terms energy: -111.732451 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -505.655138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.655138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.649102 (E_RNA) where: Base-Base interactions energy: -373.108 where: short stacking energy: -136.406 Base-Backbone interact. energy: 2.234 local terms energy: -135.774775 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -460.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.557872 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -118.880 Base-Backbone interact. energy: 3.877 local terms energy: -123.480898 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -588.361854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588680 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -161.547590 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.479 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -583.328890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933590 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -153.003377 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -52.735 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -576.332266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660237 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -151.296752 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -540.301788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083262 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.106 local terms energy: -142.056732 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -524.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.781764 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.632 local terms energy: -132.726090 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -522.209206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.209206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.507747 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.425 local terms energy: -139.183812 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.299 (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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -510.101492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687893 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.271 local terms energy: -144.446717 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -501.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.539471 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.187 local terms energy: -134.214650 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -40.632 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -468.737370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512609 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -116.908 Base-Backbone interact. energy: 0.910 local terms energy: -123.903334 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -37.469 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -478.124114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.334989 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -130.756 Base-Backbone interact. energy: 0.051 local terms energy: -140.038948 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 2.211 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -593.559424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031432 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.003 local terms energy: -165.754344 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -588.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271278 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.052 local terms energy: -165.336670 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -50.303 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -568.839914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059482 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -158.415 Base-Backbone interact. energy: 0.433 local terms energy: -148.158270 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -46.527 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: 151 Temperature: 1.050000 Total energy: -542.646735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884058 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -139.916 Base-Backbone interact. energy: -1.370 local terms energy: -145.391016 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -540.443516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.904488 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.400 local terms energy: -147.742082 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -512.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.478684 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -139.432 Base-Backbone interact. energy: 0.085 local terms energy: -142.898025 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -35.063 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -507.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530935 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.261 local terms energy: -140.888200 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -41.288 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -482.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920162 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -137.452 Base-Backbone interact. energy: 5.927 local terms energy: -128.992684 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -490.035949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567589 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.765 local terms energy: -121.885786 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.237 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -498.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931732 (E_RNA) where: Base-Base interactions energy: -374.186 where: short stacking energy: -133.864 Base-Backbone interact. energy: 0.098 local terms energy: -125.843824 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -594.618607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026944 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.002 local terms energy: -169.571235 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -576.924024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353844 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.000 local terms energy: -161.730868 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.117 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -578.213019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558741 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.000 local terms energy: -158.046983 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -542.306951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089592 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -153.024 Base-Backbone interact. energy: -1.059 local terms energy: -136.602174 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -40.267 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -531.341385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684226 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -149.146 Base-Backbone interact. energy: 3.443 local terms energy: -142.427926 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -510.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.256694 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.336 local terms energy: -121.950746 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -497.319330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.319330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836663 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.376 local terms energy: -137.005840 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -35.862 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -496.741343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113433 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -142.414 Base-Backbone interact. energy: 0.209 local terms energy: -121.945895 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -508.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342584 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.337 local terms energy: -127.315782 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -466.350002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.350002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.743675 (E_RNA) where: Base-Base interactions energy: -347.821 where: short stacking energy: -125.831 Base-Backbone interact. energy: -1.659 local terms energy: -118.264344 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -588.880827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228528 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.249 local terms energy: -165.547298 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -583.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440368 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.002 local terms energy: -164.989386 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.413 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.498047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774933 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.003 local terms energy: -157.130342 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -547.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661721 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.250 local terms energy: -144.433575 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.797 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -523.409396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.134612 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -136.349 Base-Backbone interact. energy: -1.168 local terms energy: -139.282147 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -39.795 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -491.133959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.415949 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -129.573 Base-Backbone interact. energy: 0.326 local terms energy: -131.188827 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -481.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.750110 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.492 local terms energy: -133.559935 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -507.966621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782700 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.906 local terms energy: -131.264117 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -493.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376019 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.893 local terms energy: -123.214593 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -36.170 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -477.628596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563157 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -126.618 Base-Backbone interact. energy: 2.725 local terms energy: -125.210004 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.935 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -582.327248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660871 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.041 local terms energy: -168.838023 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -578.038661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260522 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.030 local terms energy: -164.259813 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.433 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -563.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895252 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -156.562 Base-Backbone interact. energy: -1.369 local terms energy: -141.472790 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.520 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -574.351466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.351466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619209 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.281 local terms energy: -151.939314 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -527.924322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194500 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -141.319 Base-Backbone interact. energy: 3.753 local terms energy: -149.375279 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -525.037071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502108 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -144.891 Base-Backbone interact. energy: -1.757 local terms energy: -129.121940 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -505.199820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527938 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -141.341 Base-Backbone interact. energy: -1.723 local terms energy: -126.281590 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -472.200459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.200459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.937382 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.718 local terms energy: -125.754558 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -466.841296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.841296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495407 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -113.999 Base-Backbone interact. energy: 1.200 local terms energy: -127.879239 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -472.127824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.127824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.023471 (E_RNA) where: Base-Base interactions energy: -352.043 where: short stacking energy: -122.518 Base-Backbone interact. energy: 5.499 local terms energy: -127.479432 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -593.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076047 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.575 local terms energy: -163.853935 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -558.968042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458074 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.532 local terms energy: -144.507174 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -565.058520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594231 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.226165 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -531.333884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347164 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.989 local terms energy: -144.724505 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.212 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -567.605297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775266 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.916866 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -518.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208970 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -133.321 Base-Backbone interact. energy: 0.665 local terms energy: -143.103547 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -517.265072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185903 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.617 local terms energy: -137.398121 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.921 (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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -482.862670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.343018 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -133.188 Base-Backbone interact. energy: 3.362 local terms energy: -136.633075 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.480 (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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -454.189659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599804 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.509 local terms energy: -118.139070 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -495.480709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979710 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -138.447 Base-Backbone interact. energy: 4.837 local terms energy: -123.407956 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -592.387287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958892 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.011 local terms energy: -162.166303 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.781 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -562.038871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698050 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -151.624 Base-Backbone interact. energy: -1.007 local terms energy: -149.271585 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -570.572093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899647 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -149.500125 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -529.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857234 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.149 local terms energy: -141.367227 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -557.498903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768417 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.283 local terms energy: -157.600704 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.677 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -517.099378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.662670 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.403 local terms energy: -134.538443 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.596 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -524.476396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927337 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -146.502 Base-Backbone interact. energy: -1.769 local terms energy: -141.612825 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -493.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592614 (E_RNA) where: Base-Base interactions energy: -363.476 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.100 local terms energy: -132.216657 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -499.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114396 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.428 local terms energy: -133.898552 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -433.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.284069 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.021 local terms energy: -101.100429 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035986 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.042297 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -585.481921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737879 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.402 local terms energy: -167.532680 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -564.637989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467036 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.562 local terms energy: -153.436602 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -576.060955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322363 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.005 local terms energy: -157.366937 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -513.801989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583499 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.760 local terms energy: -131.878044 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -36.223 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -520.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221988 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -140.499 Base-Backbone interact. energy: 0.468 local terms energy: -131.688736 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.056 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -506.136352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770282 (E_RNA) where: Base-Base interactions energy: -359.294 where: short stacking energy: -130.517 Base-Backbone interact. energy: 0.384 local terms energy: -149.546617 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -513.644832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.644832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482243 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.693 local terms energy: -134.742245 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -41.556 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -494.616325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.616325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034513 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -132.414 Base-Backbone interact. energy: 1.186 local terms energy: -115.322467 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -448.325144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958779 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.582 local terms energy: -118.988316 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -588.334486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587543 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.003 local terms energy: -162.208357 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.361 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -573.420774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803209 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.001 local terms energy: -155.792459 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.456 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -578.816053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042312 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.000 local terms energy: -159.330617 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -533.775697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493858 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -145.397 Base-Backbone interact. energy: -1.128 local terms energy: -134.266350 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -546.550266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.421149 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -152.982 Base-Backbone interact. energy: 0.994 local terms energy: -144.225311 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -39.269 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -515.201623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422170 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -140.749 Base-Backbone interact. energy: 1.196 local terms energy: -135.776207 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.760 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -530.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407071 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.546 local terms energy: -144.196003 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -486.451366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.593711 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.230 local terms energy: -115.077684 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -512.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562624 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.587 local terms energy: -135.024162 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -465.493017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334825 (E_RNA) where: Base-Base interactions energy: -341.265 where: short stacking energy: -130.195 Base-Backbone interact. energy: 1.018 local terms energy: -128.087968 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -593.107272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600928 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.001 local terms energy: -173.601169 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.246010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522507 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.599486 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.386 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -572.289688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614280 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.008 local terms energy: -159.238932 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -548.888495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421772 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -150.356 Base-Backbone interact. energy: 1.688 local terms energy: -152.103573 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -544.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736799 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -146.195 Base-Backbone interact. energy: 0.300 local terms energy: -133.079137 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -526.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395348 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -148.647 Base-Backbone interact. energy: 2.131 local terms energy: -143.834965 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -487.434863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787344 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.209 local terms energy: -133.149079 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -38.845 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -502.426965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365181 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.328 local terms energy: -132.924075 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -506.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254587 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.345 local terms energy: -118.418945 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -456.881176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.112304 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.048 local terms energy: -117.865188 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -581.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487184 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.016 local terms energy: -162.269595 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.340 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -583.729494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974144 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.005 local terms energy: -161.370928 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.745 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -570.499116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864947 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.417 local terms energy: -154.744563 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -542.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940543 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.950 local terms energy: -149.122843 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -544.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049854 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -146.622 Base-Backbone interact. energy: 0.323 local terms energy: -132.008088 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -529.601918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.601918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.387667 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -143.449 Base-Backbone interact. energy: 1.817 local terms energy: -138.258761 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.952530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.952530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650854 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -144.250 Base-Backbone interact. energy: 5.313 local terms energy: -144.630786 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 1.698 (S_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: 160 Temperature: 1.250000 Total energy: -499.213735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.459382 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -137.112 Base-Backbone interact. energy: 7.751 local terms energy: -136.515901 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -462.441224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025467 (E_RNA) where: Base-Base interactions energy: -340.992 where: short stacking energy: -121.378 Base-Backbone interact. energy: -1.407 local terms energy: -121.625938 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -31.635 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -453.742073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497258 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -117.794 Base-Backbone interact. energy: 1.734 local terms energy: -128.056352 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.755 (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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -589.670254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793404 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.000 local terms energy: -162.506581 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -578.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172475 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -156.507853 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.088 (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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -580.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416909 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.157 local terms energy: -168.823823 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.046 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: 161 Temperature: 1.050000 Total energy: -549.920463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884466 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.873 local terms energy: -140.035125 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -546.100886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678926 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -137.029 Base-Backbone interact. energy: -1.543 local terms energy: -151.821993 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -40.097 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -504.709949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115341 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -139.378 Base-Backbone interact. energy: 3.960 local terms energy: -122.597270 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -34.019 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -517.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.298203 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.324 local terms energy: -133.349857 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -468.740189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.740189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874422 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -129.498 Base-Backbone interact. energy: 1.385 local terms energy: -128.280702 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 2.134 (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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -510.859749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.859749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661918 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.003 local terms energy: -139.425203 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -464.071375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193268 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.473 local terms energy: -123.142789 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -33.130 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -584.954979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164624 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.867893 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -579.334088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605396 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.167 local terms energy: -153.451336 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -577.558354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445452 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.809433 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -539.777548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349979 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.875 local terms energy: -138.907756 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -510.139143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.139143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474283 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.790 local terms energy: -132.465301 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.544 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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.370996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598137 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -142.172 Base-Backbone interact. energy: 8.281 local terms energy: -138.899341 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -41.615 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -490.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189639 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -135.634 Base-Backbone interact. energy: -1.276 local terms energy: -138.704489 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.331 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -509.410644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981489 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.356 local terms energy: -134.427189 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -481.873615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.873615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.620694 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -131.842 Base-Backbone interact. energy: -1.089 local terms energy: -120.997710 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.747 (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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -480.437109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.437109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133940 (E_RNA) where: Base-Base interactions energy: -360.264 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.465 local terms energy: -120.404528 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -590.137984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409581 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.171 local terms energy: -163.804282 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.807 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -588.605252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275291 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.165 local terms energy: -168.819660 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -577.862331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933435 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.988268 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -548.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.511808 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -147.494 Base-Backbone interact. energy: 0.100 local terms energy: -144.819039 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -498.733434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610877 (E_RNA) where: Base-Base interactions energy: -365.196 where: short stacking energy: -133.464 Base-Backbone interact. energy: 2.075 local terms energy: -136.489562 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.749154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328503 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -139.742 Base-Backbone interact. energy: 0.208 local terms energy: -137.450071 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 1.579 (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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -481.510342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.510342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.481220 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.149 local terms energy: -141.139949 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -484.374833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.374833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121366 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.085 local terms energy: -119.530116 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -38.703 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -479.997507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.997507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393718 (E_RNA) where: Base-Base interactions energy: -353.839 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.510 local terms energy: -128.045112 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 2.396 (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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -474.900877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.900877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.256489 (E_RNA) where: Base-Base interactions energy: -354.424 where: short stacking energy: -123.949 Base-Backbone interact. energy: 0.620 local terms energy: -123.452814 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 2.356 (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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -592.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177243 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.001 local terms energy: -164.016940 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -578.862366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399958 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.046 local terms energy: -164.923815 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -50.005 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -555.362795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139372 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -154.771 Base-Backbone interact. energy: 3.853 local terms energy: -145.477319 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -567.995534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496607 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.002 local terms energy: -160.048769 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.307668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713162 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -140.660 Base-Backbone interact. energy: -2.686 local terms energy: -145.014400 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -496.141501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593865 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -131.133 Base-Backbone interact. energy: 0.446 local terms energy: -138.564931 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -497.262935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223494 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.248 local terms energy: -133.795223 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -480.486925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.486925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986986 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.344 local terms energy: -136.559749 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -506.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993021 (E_RNA) where: Base-Base interactions energy: -365.651 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.872 local terms energy: -143.469983 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -461.125956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.125956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531103 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -124.350 Base-Backbone interact. energy: -0.097 local terms energy: -127.152867 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -590.511538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632467 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.001 local terms energy: -167.222342 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.613 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -583.679201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165927 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.041 local terms energy: -164.246674 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -555.557869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.557869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269825 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -151.888 Base-Backbone interact. energy: 2.124 local terms energy: -145.567343 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -546.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405426 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.427 local terms energy: -150.496630 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -554.292639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309501 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.021 local terms energy: -142.042804 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -495.738211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782729 (E_RNA) where: Base-Base interactions energy: -362.106 where: short stacking energy: -137.671 Base-Backbone interact. energy: 0.497 local terms energy: -135.174034 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -487.761616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.761616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.188783 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.285 local terms energy: -131.229032 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -509.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662643 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -133.813 Base-Backbone interact. energy: -1.120 local terms energy: -134.842965 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.620 (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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -479.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941600 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.603 local terms energy: -132.454573 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -469.867332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.867332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.796699 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -123.338 Base-Backbone interact. energy: -2.519 local terms energy: -122.219325 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -599.290817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409680 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.000 local terms energy: -171.059990 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.761071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942853 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.238 local terms energy: -158.804421 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.724 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -549.262456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628652 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -151.829 Base-Backbone interact. energy: -1.539 local terms energy: -135.075091 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -538.300618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708608 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -142.209 Base-Backbone interact. energy: 0.842 local terms energy: -145.773517 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -40.688 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -547.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141843 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.010 local terms energy: -149.751278 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -504.127616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243477 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -139.182 Base-Backbone interact. energy: 0.177 local terms energy: -126.479016 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -513.599295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993629 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -136.149 Base-Backbone interact. energy: -1.832 local terms energy: -135.592014 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -500.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.900784 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.228 local terms energy: -137.471132 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -484.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.957980 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -128.754 Base-Backbone interact. energy: 3.440 local terms energy: -120.029927 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.517 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -475.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.176689 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.983 local terms energy: -131.049975 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -588.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962035 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.000 local terms energy: -165.568434 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -581.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504320 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.002 local terms energy: -151.657791 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -538.277218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715548 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -141.806 Base-Backbone interact. energy: -2.059 local terms energy: -142.900673 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.339 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -558.238694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695170 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.000 local terms energy: -149.890120 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -540.267645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691763 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.011 local terms energy: -150.146713 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -521.603224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.603224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120287 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.475 local terms energy: -130.891356 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -34.585 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -510.832866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119582 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.440 local terms energy: -135.132224 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.287 (S_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: 167 Temperature: 1.250000 Total energy: -485.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357145 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -122.217 Base-Backbone interact. energy: 1.876 local terms energy: -125.482796 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -486.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.060194 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.019 local terms energy: -119.087739 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -455.701658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442061 (E_RNA) where: Base-Base interactions energy: -344.439 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.693 local terms energy: -114.310429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -591.797233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896455 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.002 local terms energy: -162.301235 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.880 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -575.688421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805841 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -162.529292 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -558.193940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450960 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.160 local terms energy: -156.906628 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -536.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185630 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -140.485 Base-Backbone interact. energy: 1.001 local terms energy: -145.095979 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -543.337932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578408 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -152.219 Base-Backbone interact. energy: 0.985 local terms energy: -132.985889 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -512.650544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188019 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -135.221 Base-Backbone interact. energy: -1.331 local terms energy: -141.224194 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -487.783791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972609 (E_RNA) where: Base-Base interactions energy: -364.258 where: short stacking energy: -129.568 Base-Backbone interact. energy: 1.095 local terms energy: -126.809542 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -504.776197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.776197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636126 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -129.464 Base-Backbone interact. energy: 1.924 local terms energy: -147.460436 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -486.883662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.036814 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.264 local terms energy: -128.702693 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -454.916017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.916017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635583 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -120.035 Base-Backbone interact. energy: 1.507 local terms energy: -119.942845 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -593.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468291 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.005 local terms energy: -165.359810 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.395 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -564.342518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920684 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.011 local terms energy: -157.099670 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -575.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834727 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.155065 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -545.152657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366974 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.340 local terms energy: -144.027037 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.858 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -529.246299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330755 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.960 local terms energy: -134.271171 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -40.134 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -491.483561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236260 (E_RNA) where: Base-Base interactions energy: -358.970 where: short stacking energy: -134.653 Base-Backbone interact. energy: -1.154 local terms energy: -134.112380 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -497.227600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884900 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -134.458 Base-Backbone interact. energy: 1.553 local terms energy: -122.848135 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -40.353 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -495.939888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.939888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550454 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.556 local terms energy: -133.056073 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -494.761672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647040 (E_RNA) where: Base-Base interactions energy: -358.970 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.285 local terms energy: -136.391430 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.783 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -450.643060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486759 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.307 local terms energy: -117.735040 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -589.161855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214200 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.806271 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -567.197658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565179 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.006 local terms energy: -151.947769 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -579.887140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332727 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.913904 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.515 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -542.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072212 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -139.880 Base-Backbone interact. energy: 0.234 local terms energy: -152.762258 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -39.330 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -519.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.495490 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -138.355 Base-Backbone interact. energy: 1.892 local terms energy: -128.841550 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.396 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -498.125068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.125068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934600 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -132.055 Base-Backbone interact. energy: 0.060 local terms energy: -135.333064 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.810 (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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -491.183300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.258709 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.087 local terms energy: -126.478743 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -35.337 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.563262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022854 (E_RNA) where: Base-Base interactions energy: -371.327 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.617 local terms energy: -123.078857 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.663 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -487.389010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.389010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.132620 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.913 local terms energy: -136.751982 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 2.744 (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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -443.755674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.854809 (E_RNA) where: Base-Base interactions energy: -330.712 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.096 local terms energy: -117.283836 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.616323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791426 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.001 local terms energy: -171.482366 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.924 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -577.569122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349466 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -158.147 Base-Backbone interact. energy: 0.181 local terms energy: -158.922681 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.880 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -564.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429298 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -157.079 Base-Backbone interact. energy: 1.793 local terms energy: -149.950674 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -539.078427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844850 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -144.064 Base-Backbone interact. energy: -2.262 local terms energy: -146.207337 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -40.185 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -540.339783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.339783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.996091 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -151.373 Base-Backbone interact. energy: 0.823 local terms energy: -138.786960 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -499.737676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375785 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.820 local terms energy: -135.514114 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -492.190316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111682 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -137.179 Base-Backbone interact. energy: 0.483 local terms energy: -122.793854 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.358 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -493.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841908 (E_RNA) where: Base-Base interactions energy: -365.022 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.448 local terms energy: -131.507600 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -489.151080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.151080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091742 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.246 local terms energy: -116.915700 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -471.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823855 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.460 local terms energy: -127.897028 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.014037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156771 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -166.847618 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.743 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -586.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989732 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.211 local terms energy: -164.724963 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.062 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -551.076841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787906 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.049 local terms energy: -145.626397 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.703 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -528.957349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806469 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -142.377 Base-Backbone interact. energy: -3.162 local terms energy: -148.139431 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -39.924 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -536.250633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328416 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.024 local terms energy: -135.728454 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.174 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -504.182375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.696159 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -133.629 Base-Backbone interact. energy: 1.742 local terms energy: -132.302308 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.387 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -511.559149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510488 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -142.297 Base-Backbone interact. energy: 0.799 local terms energy: -134.289137 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -497.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775656 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -132.617 Base-Backbone interact. energy: 2.012 local terms energy: -130.490740 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -488.244568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143098 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -141.376 Base-Backbone interact. energy: 5.757 local terms energy: -119.680014 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.987 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -450.575527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.575527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209245 (E_RNA) where: Base-Base interactions energy: -347.371 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.580 local terms energy: -108.417633 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -31.418 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -588.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881499 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.000 local terms energy: -160.821340 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -580.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177672 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.001 local terms energy: -165.436148 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -549.144905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.296368 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.060 local terms energy: -137.635114 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.490 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -544.200948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.200948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182032 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -146.979 Base-Backbone interact. energy: 1.034 local terms energy: -145.007232 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.009 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -529.868093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.868093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126016 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.613 local terms energy: -130.465885 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -519.515685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403454 (E_RNA) where: Base-Base interactions energy: -381.416 where: short stacking energy: -140.572 Base-Backbone interact. energy: 1.583 local terms energy: -142.684163 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -487.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708266 (E_RNA) where: Base-Base interactions energy: -363.873 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.472 local terms energy: -126.363146 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -505.116412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.950511 (E_RNA) where: Base-Base interactions energy: -374.541 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.705 local terms energy: -132.704637 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -484.015589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.015589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742194 (E_RNA) where: Base-Base interactions energy: -361.485 where: short stacking energy: -132.256 Base-Backbone interact. energy: 0.923 local terms energy: -125.471418 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -475.371715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.371715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892018 (E_RNA) where: Base-Base interactions energy: -343.330 where: short stacking energy: -125.730 Base-Backbone interact. energy: 0.220 local terms energy: -133.782206 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.694 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -592.331529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618838 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.413 local terms energy: -159.707112 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -581.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954023 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.239 local terms energy: -161.600874 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -543.749462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464910 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -145.267 Base-Backbone interact. energy: -1.490 local terms energy: -142.506257 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.542 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -552.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055112 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.042 local terms energy: -148.315135 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -545.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.094528 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -142.395 Base-Backbone interact. energy: -1.054 local terms energy: -146.496748 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -508.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173533 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -143.072 Base-Backbone interact. energy: 1.624 local terms energy: -120.618165 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -518.787351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971321 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -138.849 Base-Backbone interact. energy: 0.275 local terms energy: -136.790317 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.720 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -481.998414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.998414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.268526 (E_RNA) where: Base-Base interactions energy: -359.326 where: short stacking energy: -135.683 Base-Backbone interact. energy: 1.980 local terms energy: -125.922126 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -478.250131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.250131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729455 (E_RNA) where: Base-Base interactions energy: -348.553 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.741 local terms energy: -129.436070 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -483.285176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037533 (E_RNA) where: Base-Base interactions energy: -358.411 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.058 local terms energy: -127.568567 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.310 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -579.279104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338855 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.002 local terms energy: -152.903229 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -573.914181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211164 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.041 local terms energy: -154.589945 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.235 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: 175 Temperature: 1.000000 Total energy: -544.598205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056525 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.665 local terms energy: -145.034216 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -555.017455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.024331 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.002 local terms energy: -154.134798 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -522.335424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.647411 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -140.083 Base-Backbone interact. energy: -1.379 local terms energy: -141.954506 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -511.808326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386317 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.422 local terms energy: -131.792830 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -38.277 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -505.991493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833309 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.502 local terms energy: -131.949277 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -479.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175533 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.559 local terms energy: -119.574206 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -480.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317261 (E_RNA) where: Base-Base interactions energy: -357.224 where: short stacking energy: -129.573 Base-Backbone interact. energy: 0.626 local terms energy: -127.720005 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -483.796300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263449 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.055 local terms energy: -121.392092 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -39.602 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -582.765986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925867 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.789 local terms energy: -161.781741 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -578.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466866 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.003 local terms energy: -154.755186 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.867 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -556.982811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490292 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.826942 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.356 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -547.100127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507557 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -153.505 Base-Backbone interact. energy: -2.887 local terms energy: -140.903256 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -523.465001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.465001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216937 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -141.181 Base-Backbone interact. energy: 0.607 local terms energy: -144.295654 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -519.192574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.192574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674361 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.751 local terms energy: -132.258038 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -474.611389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.611389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874213 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -126.862 Base-Backbone interact. energy: -1.703 local terms energy: -131.691180 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -485.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553967 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.139 local terms energy: -119.206888 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.762 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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -476.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410220 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.276 local terms energy: -128.021950 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -475.044684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.044684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236613 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.733 local terms energy: -122.619190 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -587.634459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766306 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.005 local terms energy: -162.692399 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -571.840044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159547 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.002 local terms energy: -155.762907 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -560.898069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639699 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.003 local terms energy: -147.402223 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -557.344066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171666 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -154.268 Base-Backbone interact. energy: -1.380 local terms energy: -145.494965 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -508.402909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324098 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -138.056 Base-Backbone interact. energy: 2.513 local terms energy: -144.279440 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -40.744 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -524.176981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693222 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -142.083 Base-Backbone interact. energy: 0.871 local terms energy: -134.083161 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -478.820918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.820918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583450 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.508 local terms energy: -123.919315 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -500.508265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.508265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.272909 (E_RNA) where: Base-Base interactions energy: -363.948 where: short stacking energy: -130.149 Base-Backbone interact. energy: 2.003 local terms energy: -141.327812 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.155 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: 177 Temperature: 1.300000 Total energy: -463.693682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.693682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.782091 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -117.936 Base-Backbone interact. energy: 1.599 local terms energy: -117.371233 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -460.055064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450284 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -128.431 Base-Backbone interact. energy: 1.690 local terms energy: -116.883950 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -583.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234309 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.003 local terms energy: -161.416475 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.302 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -574.030508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894385 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -156.962 Base-Backbone interact. energy: -1.061 local terms energy: -161.221180 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -555.652777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164562 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.712 local terms energy: -148.092970 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -43.391 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -563.686295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054312 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.127 local terms energy: -162.737825 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.944 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: 178 Temperature: 1.100000 Total energy: -535.437188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358372 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -144.366 Base-Backbone interact. energy: -1.295 local terms energy: -142.708259 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -40.863 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -497.075419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.075419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077547 (E_RNA) where: Base-Base interactions energy: -359.797 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.542 local terms energy: -138.040834 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -522.715179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430772 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -149.001 Base-Backbone interact. energy: 2.621 local terms energy: -143.940947 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -475.062918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438439 (E_RNA) where: Base-Base interactions energy: -349.765 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.769 local terms energy: -125.904975 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -481.303650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.303650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282889 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -131.701 Base-Backbone interact. energy: 0.932 local terms energy: -122.334992 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -452.756794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.756794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.724957 (E_RNA) where: Base-Base interactions energy: -339.022 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.387 local terms energy: -114.316022 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.790 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.995147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213764 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.001 local terms energy: -160.136866 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -578.543746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815556 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.001 local terms energy: -160.490837 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -557.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746409 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.630 local terms energy: -147.019582 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -42.568 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -572.321215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570859 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.005 local terms energy: -159.287926 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.445 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -523.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150804 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -138.667 Base-Backbone interact. energy: 0.239 local terms energy: -131.870778 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -526.355722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669301 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -142.911 Base-Backbone interact. energy: -1.219 local terms energy: -141.347777 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -40.271 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -499.287575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.287575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865235 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.262 local terms energy: -129.677243 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.777 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -502.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955718 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -129.200 Base-Backbone interact. energy: -2.786 local terms energy: -134.158374 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -465.627237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.627237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.706392 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -127.157 Base-Backbone interact. energy: 1.069 local terms energy: -120.992911 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -463.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.045724 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -124.602 Base-Backbone interact. energy: 0.874 local terms energy: -112.918443 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -33.784 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -590.568399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094655 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.144 local terms energy: -160.188422 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -583.588688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822217 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.005 local terms energy: -160.661193 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -571.366369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858909 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.288 local terms energy: -157.209540 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.270 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: 180 Temperature: 1.050000 Total energy: -542.146686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422067 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -147.001 Base-Backbone interact. energy: -2.292 local terms energy: -136.522099 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -526.533685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.533685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225728 (E_RNA) where: Base-Base interactions energy: -392.497 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.638 local terms energy: -136.091150 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.692 (S_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: 180 Temperature: 1.150000 Total energy: -529.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830919 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -145.891 Base-Backbone interact. energy: -1.208 local terms energy: -142.258451 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -40.639 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -505.024160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707612 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -138.837 Base-Backbone interact. energy: -2.152 local terms energy: -125.170316 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.683 (S_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: 180 Temperature: 1.250000 Total energy: -495.756025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237570 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -138.019 Base-Backbone interact. energy: 4.248 local terms energy: -138.136639 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.348 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -470.582200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867579 (E_RNA) where: Base-Base interactions energy: -355.927 where: short stacking energy: -133.949 Base-Backbone interact. energy: 2.408 local terms energy: -120.348471 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -434.615488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.615488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.229917 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -115.813 Base-Backbone interact. energy: 1.232 local terms energy: -122.478166 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -590.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325510 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.002 local terms energy: -161.172040 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.786 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -579.081641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.081641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265135 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.880550 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -574.048464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329190 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.159 local terms energy: -152.336371 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -547.227897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.227897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639025 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.190 local terms energy: -143.243924 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -532.078235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599728 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -140.803 Base-Backbone interact. energy: 1.218 local terms energy: -139.499976 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -39.234 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -506.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771577 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.823 local terms energy: -133.658898 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -39.842 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.516287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309881 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -134.137 Base-Backbone interact. energy: 2.153 local terms energy: -134.970126 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -506.198807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.198807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.207746 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -134.847 Base-Backbone interact. energy: 3.820 local terms energy: -136.057169 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.302 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: 181 Temperature: 1.300000 Total energy: -465.657831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.657831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017686 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.377 local terms energy: -131.578799 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 4.360 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -451.539849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.539849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.002865 (E_RNA) where: Base-Base interactions energy: -329.544 where: short stacking energy: -121.891 Base-Backbone interact. energy: 2.719 local terms energy: -126.177793 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -590.421243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596452 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.002 local terms energy: -160.058735 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.557 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -579.226769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717234 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.240 local terms energy: -152.409415 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -573.763189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864278 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.280 local terms energy: -146.276269 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -531.345001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264026 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.339 local terms energy: -139.443052 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.970 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -517.783039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.783039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346629 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -134.433 Base-Backbone interact. energy: -1.397 local terms energy: -136.868359 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.756 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -516.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546509 (E_RNA) where: Base-Base interactions energy: -373.864 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.536 local terms energy: -147.218254 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -38.556 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -519.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290546 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.689 local terms energy: -137.862086 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.696943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.696943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156665 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -127.561 Base-Backbone interact. energy: 0.042 local terms energy: -131.721608 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -449.451725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.127509 (E_RNA) where: Base-Base interactions energy: -329.261 where: short stacking energy: -121.918 Base-Backbone interact. energy: 5.683 local terms energy: -128.549471 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 2.676 (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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -474.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387063 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.535 local terms energy: -114.671490 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -594.403211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.681759 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.043 local terms energy: -162.552315 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -585.093196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184367 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -155.653686 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.019 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583864 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.001 local terms energy: -161.037139 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.024 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -525.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232091 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -139.480 Base-Backbone interact. energy: -2.154 local terms energy: -139.444258 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -526.628772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592452 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -145.808 Base-Backbone interact. energy: 0.743 local terms energy: -137.023674 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -523.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.042510 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.520 local terms energy: -125.146210 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -40.339 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -511.097765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.097765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425467 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.178 local terms energy: -137.334659 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.627 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -492.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.594199 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -130.985 Base-Backbone interact. energy: 0.030 local terms energy: -134.901616 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -442.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257727 (E_RNA) where: Base-Base interactions energy: -328.408 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.849 local terms energy: -115.001268 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 1.753 (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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -450.418078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.418078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.863444 (E_RNA) where: Base-Base interactions energy: -319.651 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.776 local terms energy: -135.436407 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.172381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640852 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.041723 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -587.908279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.156793 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.199 local terms energy: -163.154427 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385490 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.523307 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -537.993648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686226 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -144.774 Base-Backbone interact. energy: -1.211 local terms energy: -141.230766 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -528.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972664 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.428 local terms energy: -138.112309 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -39.337 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -537.201384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829634 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -150.073 Base-Backbone interact. energy: 0.759 local terms energy: -141.046949 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -509.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.639525 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -137.739 Base-Backbone interact. energy: 0.330 local terms energy: -137.916648 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -42.734 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -485.045996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263761 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -141.452 Base-Backbone interact. energy: 1.241 local terms energy: -114.339700 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -474.784332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.831993 (E_RNA) where: Base-Base interactions energy: -341.041 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.756 local terms energy: -135.035028 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -430.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859152 (E_RNA) where: Base-Base interactions energy: -322.082 where: short stacking energy: -121.899 Base-Backbone interact. energy: 0.714 local terms energy: -114.491437 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -591.185946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452507 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -165.977065 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.070473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420950 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.002 local terms energy: -160.730412 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -582.285750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606758 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.001 local terms energy: -166.085372 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -543.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415505 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -147.089 Base-Backbone interact. energy: 1.339 local terms energy: -147.369974 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -529.646038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.861390 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.495 local terms energy: -144.257482 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -518.418281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169707 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -135.606 Base-Backbone interact. energy: 0.761 local terms energy: -144.750165 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.315 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.046110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.046110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561434 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.881 local terms energy: -135.564691 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -489.185341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.728147 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -136.028 Base-Backbone interact. energy: 1.252 local terms energy: -123.128505 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -38.399 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.659771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.334817 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -126.114 Base-Backbone interact. energy: 2.651 local terms energy: -139.965222 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 5.675 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -433.849521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.849521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.801351 (E_RNA) where: Base-Base interactions energy: -322.432 where: short stacking energy: -112.301 Base-Backbone interact. energy: 0.348 local terms energy: -114.717150 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.509 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -583.451067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900171 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.040 local terms energy: -150.224706 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.449 (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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -578.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026965 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -158.277879 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.262 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -578.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885801 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.000 local terms energy: -160.789734 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.134 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -540.924639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083106 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.769 local terms energy: -137.916895 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -534.643085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121124 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -139.926 Base-Backbone interact. energy: 0.235 local terms energy: -141.781794 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.125 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -504.973377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874362 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.520 local terms energy: -134.081702 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -35.842 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -489.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346720 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.854 local terms energy: -121.770576 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -512.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501627 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -132.457 Base-Backbone interact. energy: 4.815 local terms energy: -145.083753 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -476.996730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.028406 (E_RNA) where: Base-Base interactions energy: -351.805 where: short stacking energy: -132.726 Base-Backbone interact. energy: -1.676 local terms energy: -128.546511 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -432.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110317 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.781 local terms energy: -106.069329 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 3.906 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -581.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035223 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.595 local terms energy: -162.271494 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -583.051188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127929 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.002 local terms energy: -157.464817 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.740 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -579.771689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845683 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.003 local terms energy: -155.386425 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -545.784443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.346495 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.756 local terms energy: -145.076448 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.796 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -532.497694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156000 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -146.891 Base-Backbone interact. energy: -1.083 local terms energy: -139.962146 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.665 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -526.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443988 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -139.934 Base-Backbone interact. energy: -1.582 local terms energy: -137.960029 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.570 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -502.739528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.739528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668420 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -131.289 Base-Backbone interact. energy: -1.728 local terms energy: -136.833504 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -494.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.891768 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.266 local terms energy: -126.049318 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 4.986 (S_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: 187 Temperature: 1.300000 Total energy: -495.657359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.108330 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -129.958 Base-Backbone interact. energy: -1.531 local terms energy: -130.433573 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -39.278 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -412.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.683895 (E_RNA) where: Base-Base interactions energy: -297.422 where: short stacking energy: -101.463 Base-Backbone interact. energy: 1.824 local terms energy: -121.085982 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -586.017105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176265 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.044 local terms energy: -165.153780 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -47.169 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -577.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618819 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.021 local terms energy: -155.796950 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.342 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -563.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630255 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.338 local terms energy: -154.241024 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -41.530 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -574.178022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796196 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.002 local terms energy: -153.616138 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -536.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186523 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -139.517 Base-Backbone interact. energy: -1.009 local terms energy: -150.297456 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -39.599 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -535.243815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750048 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -146.287 Base-Backbone interact. energy: 0.137 local terms energy: -138.794319 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -490.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.344754 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -132.025 Base-Backbone interact. energy: 0.395 local terms energy: -125.092669 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -495.930902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431418 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.281 local terms energy: -141.652529 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -505.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513701 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -141.189 Base-Backbone interact. energy: -1.749 local terms energy: -131.242498 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -39.164 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -401.773511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.494100 (E_RNA) where: Base-Base interactions energy: -308.471 where: short stacking energy: -111.896 Base-Backbone interact. energy: 2.412 local terms energy: -99.435643 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -24.872 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -585.711200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928950 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -158.351338 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -46.601 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -590.284076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640674 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -167.707451 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.719 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -563.354197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827497 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -147.777 Base-Backbone interact. energy: 2.280 local terms energy: -156.283449 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -548.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046365 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -146.640 Base-Backbone interact. energy: 1.187 local terms energy: -154.371703 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -573.021170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390193 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.002 local terms energy: -152.632028 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -504.559440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501135 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -139.280 Base-Backbone interact. energy: -1.019 local terms energy: -131.980826 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -507.154753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.154753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444719 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -130.285 Base-Backbone interact. energy: -1.172 local terms energy: -131.717934 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -507.617518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.617518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673902 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.451 local terms energy: -134.909928 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 3.056 (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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -471.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063513 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.464 local terms energy: -125.859085 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -370.670208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.670208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.356889 (E_RNA) where: Base-Base interactions energy: -284.672 where: short stacking energy: -102.007 Base-Backbone interact. energy: -1.000 local terms energy: -99.684434 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 14.687 (S_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: 190 Temperature: 0.900000 Total energy: -583.205412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349957 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.001 local terms energy: -161.814362 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -574.536918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201137 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.233 local terms energy: -157.725180 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.652 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -555.312823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691609 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -143.918 Base-Backbone interact. energy: -1.413 local terms energy: -155.237051 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -542.172807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481282 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.803 local terms energy: -143.576212 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -570.752022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924125 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.008 local terms energy: -162.742704 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -493.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502919 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.956 local terms energy: -118.610046 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -516.906524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837679 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -140.345 Base-Backbone interact. energy: -1.381 local terms energy: -134.911210 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -506.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.208546 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.450 local terms energy: -135.398971 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.726751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.651855 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.291 local terms energy: -124.492097 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -395.739564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.942181 (E_RNA) where: Base-Base interactions energy: -294.818 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.538 local terms energy: -104.585501 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -581.515139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811232 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.002 local terms energy: -155.011564 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.456 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -571.338976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806786 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -151.261 Base-Backbone interact. energy: -1.614 local terms energy: -158.892791 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -576.830222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081191 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.013 local terms energy: -159.138026 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -542.618327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.439053 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -147.404 Base-Backbone interact. energy: -1.770 local terms energy: -136.870004 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -555.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935043 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.431 local terms energy: -143.499214 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.088 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -490.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183893 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -127.841 Base-Backbone interact. energy: 1.521 local terms energy: -135.557184 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -513.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026432 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.480 local terms energy: -125.611076 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -502.166782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125348 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -133.225 Base-Backbone interact. energy: -2.392 local terms energy: -131.339161 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.244 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -497.359904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704481 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -132.915 Base-Backbone interact. energy: 0.428 local terms energy: -129.213456 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -403.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.943683 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -100.958 Base-Backbone interact. energy: 0.917 local terms energy: -110.305098 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -573.981798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463724 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -150.251 Base-Backbone interact. energy: -2.606 local terms energy: -153.597341 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.143 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -579.071233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672475 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.281 local terms energy: -166.019665 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -574.590546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254749 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -157.424 Base-Backbone interact. energy: 0.030 local terms energy: -164.277035 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -548.204099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879176 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -148.376 Base-Backbone interact. energy: -1.593 local terms energy: -149.826725 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -564.128823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077750 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -156.453 Base-Backbone interact. energy: 0.324 local terms energy: -158.422537 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -489.637234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.964557 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.170 local terms energy: -144.495774 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -497.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607114 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -134.580 Base-Backbone interact. energy: -1.387 local terms energy: -134.898123 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651994 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -144.137 Base-Backbone interact. energy: 2.694 local terms energy: -126.354350 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.716 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -484.067130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674952 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.524 local terms energy: -126.968744 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -405.797507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416427 (E_RNA) where: Base-Base interactions energy: -302.312 where: short stacking energy: -99.578 Base-Backbone interact. energy: -0.830 local terms energy: -112.273816 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -572.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051214 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.247 local terms energy: -157.796345 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -42.505 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -571.226531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593151 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.033 local terms energy: -156.846790 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.432 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -574.433444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895238 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.002 local terms energy: -154.856009 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.102 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -569.974146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630713 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.003 local terms energy: -152.665952 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -51.437 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -530.642323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475716 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -142.230 Base-Backbone interact. energy: -1.418 local terms energy: -133.973842 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.469870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.249459 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -135.906 Base-Backbone interact. energy: -1.832 local terms energy: -126.700385 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -486.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.354050 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -139.311 Base-Backbone interact. energy: 3.430 local terms energy: -134.141311 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 8.452 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -503.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516416 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.252 local terms energy: -125.072872 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.382 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -472.904443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.904443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056712 (E_RNA) where: Base-Base interactions energy: -360.448 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.442 local terms energy: -120.166580 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 8.152 (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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -392.487175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.487175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.685737 (E_RNA) where: Base-Base interactions energy: -291.634 where: short stacking energy: -105.661 Base-Backbone interact. energy: 4.434 local terms energy: -108.485683 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -26.557 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -576.232317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583100 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -160.033258 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -560.273631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968038 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -151.513 Base-Backbone interact. energy: 1.171 local terms energy: -150.764428 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -42.781 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -575.546838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748870 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.000 local terms energy: -161.730271 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.346 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -568.447934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883622 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.004 local terms energy: -154.345065 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.963 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -530.328969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.192264 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -152.681 Base-Backbone interact. energy: 0.553 local terms energy: -123.374234 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -42.325 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -525.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.053115 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.799 local terms energy: -128.534079 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.544 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -509.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562639 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.197 local terms energy: -133.484136 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.592 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -486.175025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513648 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -132.557 Base-Backbone interact. energy: 3.766 local terms energy: -133.039577 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -489.375659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.375659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.236300 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -135.186 Base-Backbone interact. energy: -1.537 local terms energy: -120.653904 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -399.902075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.902075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.675796 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -115.882 Base-Backbone interact. energy: -1.019 local terms energy: -104.595353 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 4.774 (S_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: 195 Temperature: 0.900000 Total energy: -578.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.362011 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.001 local terms energy: -166.926592 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -579.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788784 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.122 local terms energy: -156.890722 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.364 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -553.773795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131689 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -150.659 Base-Backbone interact. energy: 0.077 local terms energy: -156.310921 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -540.932969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933626 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -144.617 Base-Backbone interact. energy: 2.014 local terms energy: -148.854515 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.756 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -567.407235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678656 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.013 local terms energy: -150.947498 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.418 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -529.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677667 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -138.028 Base-Backbone interact. energy: -1.353 local terms energy: -140.435191 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305252 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.462 local terms energy: -135.506599 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -514.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.903097 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.551 local terms energy: -127.653325 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -38.487 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -475.419026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.914532 (E_RNA) where: Base-Base interactions energy: -337.674 where: short stacking energy: -124.367 Base-Backbone interact. energy: 2.787 local terms energy: -143.027779 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -420.012640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.012640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.264680 (E_RNA) where: Base-Base interactions energy: -306.364 where: short stacking energy: -109.359 Base-Backbone interact. energy: 2.694 local terms energy: -121.594548 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -587.350775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554526 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.041 local terms energy: -166.406789 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -568.140387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504492 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.046 local terms energy: -142.579517 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288094 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -148.365 Base-Backbone interact. energy: -3.745 local terms energy: -147.577599 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -42.068 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -538.383811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984425 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.191 local terms energy: -139.749879 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -566.683182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200362 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.238 local terms energy: -152.788264 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -540.552251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.954183 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -144.586 Base-Backbone interact. energy: 0.320 local terms energy: -144.041745 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -508.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212426 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -140.017 Base-Backbone interact. energy: -1.581 local terms energy: -134.988953 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.610 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -493.579679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.579679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144434 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -134.478 Base-Backbone interact. energy: 0.075 local terms energy: -134.126298 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 3.565 (S_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: -486.007536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592953 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -131.580 Base-Backbone interact. energy: 0.615 local terms energy: -132.978507 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.354 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -382.466098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.152962 (E_RNA) where: Base-Base interactions energy: -270.733 where: short stacking energy: -97.285 Base-Backbone interact. energy: -1.077 local terms energy: -118.342645 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 7.687 (S_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: 197 Temperature: 0.900000 Total energy: -592.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521275 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.002 local terms energy: -159.699535 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -558.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038629 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.288 local terms energy: -154.040032 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -42.481 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -567.410027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660377 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.004 local terms energy: -153.890842 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -575.277603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325383 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.842719 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.977 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -525.878120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.878120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646966 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -135.307 Base-Backbone interact. energy: 2.462 local terms energy: -141.461058 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.634 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -519.848995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.043845 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -138.178 Base-Backbone interact. energy: -1.776 local terms energy: -136.917846 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.195 (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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -521.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278825 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -135.872 Base-Backbone interact. energy: 0.997 local terms energy: -133.466778 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -41.775 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -494.468532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.777746 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.855 local terms energy: -123.355969 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -479.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.252723 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -132.305 Base-Backbone interact. energy: 0.439 local terms energy: -115.802543 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 3.339 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -382.844940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.844940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408687 (E_RNA) where: Base-Base interactions energy: -281.570 where: short stacking energy: -98.429 Base-Backbone interact. energy: 2.144 local terms energy: -107.983204 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -584.137480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357289 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.007 local terms energy: -160.726369 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.199 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -562.250651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587604 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.274 local terms energy: -159.865922 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.930 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -565.093195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293224 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.128607 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -569.401592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855728 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -151.094374 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.843 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: 198 Temperature: 1.100000 Total energy: -521.216595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633441 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -140.534 Base-Backbone interact. energy: -1.536 local terms energy: -134.031795 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -525.801459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915884 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -145.381 Base-Backbone interact. energy: 0.750 local terms energy: -132.248255 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -494.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309298 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -137.066 Base-Backbone interact. energy: 1.458 local terms energy: -136.072905 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -511.079198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.615516 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.335 local terms energy: -130.909191 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -486.064031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.587406 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.548 local terms energy: -128.982002 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -373.762288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691573 (E_RNA) where: Base-Base interactions energy: -261.254 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.810 local terms energy: -118.626779 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -584.721049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034368 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -158.172 Base-Backbone interact. energy: 0.163 local terms energy: -165.701839 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -580.622762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.622762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971017 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -161.976 Base-Backbone interact. energy: 0.307 local terms energy: -167.495250 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -543.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754325 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.713 local terms energy: -142.433543 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -36.125 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.440808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587449 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.000 local terms energy: -164.142242 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -526.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543201 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.907 local terms energy: -141.790276 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -522.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.716776 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.710 local terms energy: -147.294035 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -491.215038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.693656 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -145.479 Base-Backbone interact. energy: 5.101 local terms energy: -122.019361 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -510.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008638 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -142.156 Base-Backbone interact. energy: -1.462 local terms energy: -126.407095 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.080 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -515.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070657 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.196 local terms energy: -134.101627 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -41.031 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -393.999284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.481218 (E_RNA) where: Base-Base interactions energy: -287.294 where: short stacking energy: -97.089 Base-Backbone interact. energy: 0.371 local terms energy: -111.558103 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -586.960330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291168 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.137 local terms energy: -159.246326 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -582.601166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919202 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.577 local terms energy: -163.371972 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.027347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125738 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.003 local terms energy: -153.618227 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -543.204033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712694 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.066 local terms energy: -141.294154 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -541.323738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914764 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -140.717 Base-Backbone interact. energy: -1.450 local terms energy: -142.880496 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -41.577 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -520.271549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864332 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -140.619 Base-Backbone interact. energy: 0.244 local terms energy: -139.854661 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -506.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975859 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -142.008 Base-Backbone interact. energy: 0.881 local terms energy: -126.894041 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -498.192157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145651 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.268 local terms energy: -136.265378 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -39.041 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.655421 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -134.476 Base-Backbone interact. energy: 1.919 local terms energy: -129.824559 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -42.011 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -394.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.209942 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -108.076 Base-Backbone interact. energy: 1.322 local terms energy: -101.075128 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -25.421 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -584.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788111 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.729100 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.282 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -580.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747897 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.003 local terms energy: -160.422541 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.046 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -577.462099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607509 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.629630 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -527.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547641 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -145.147 Base-Backbone interact. energy: 9.004 local terms energy: -143.473179 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -42.443 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -517.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249622 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -141.319 Base-Backbone interact. energy: 0.593 local terms energy: -127.881145 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -516.147163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.147163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571243 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.078 local terms energy: -135.414188 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.018 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -529.138579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654503 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -146.670 Base-Backbone interact. energy: -1.447 local terms energy: -136.248737 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -477.561375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.561375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.935906 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.560 local terms energy: -125.103709 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.095 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -488.824067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.416486 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.290 local terms energy: -124.152022 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -376.380124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.380124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.549359 (E_RNA) where: Base-Base interactions energy: -270.309 where: short stacking energy: -91.693 Base-Backbone interact. energy: 4.149 local terms energy: -116.389496 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -583.319950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800837 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.000 local terms energy: -160.568791 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.292 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -573.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072419 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -153.510779 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -573.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151937 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.041 local terms energy: -165.771521 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.595 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -538.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125224 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -143.574 Base-Backbone interact. energy: -1.447 local terms energy: -145.188893 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -41.388 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -525.667497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961215 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -143.726 Base-Backbone interact. energy: 0.357 local terms energy: -144.810309 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -511.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114680 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -139.053 Base-Backbone interact. energy: -1.156 local terms energy: -129.305722 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.325 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.601341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112789 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -133.683 Base-Backbone interact. energy: 3.996 local terms energy: -143.638715 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -476.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752850 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.461 local terms energy: -135.053234 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -486.724564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.724564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343730 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.849 local terms energy: -133.257215 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -361.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.102733 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -96.581 Base-Backbone interact. energy: 0.854 local terms energy: -99.338736 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -589.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779734 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.503665 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -582.495557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648728 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.002 local terms energy: -159.393043 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.965 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -570.471906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936236 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.003 local terms energy: -161.744165 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -541.018559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.191249 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -142.717 Base-Backbone interact. energy: 0.035 local terms energy: -155.298552 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -529.641285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226239 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -151.202 Base-Backbone interact. energy: 0.699 local terms energy: -131.138642 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -41.984 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -530.064007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692489 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.440 local terms energy: -130.079261 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.628 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -533.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648888 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -137.393 Base-Backbone interact. energy: 0.220 local terms energy: -150.363840 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -490.182600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.182600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262212 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.933 local terms energy: -121.686336 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -467.406965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264276 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -134.478 Base-Backbone interact. energy: -1.072 local terms energy: -124.597228 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -368.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.442041 (E_RNA) where: Base-Base interactions energy: -266.861 where: short stacking energy: -98.163 Base-Backbone interact. energy: 1.049 local terms energy: -110.629762 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -587.833876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062250 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -160.964521 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.219 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -578.074741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136149 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.002 local terms energy: -163.867999 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.872 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -574.874382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516383 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.661166 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.608 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: 204 Temperature: 1.050000 Total energy: -546.393192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.393192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021139 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -146.536 Base-Backbone interact. energy: -1.198 local terms energy: -139.129472 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -536.045308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.668931 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -153.562 Base-Backbone interact. energy: -1.637 local terms energy: -127.156426 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.122056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.122056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535333 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -142.797 Base-Backbone interact. energy: -1.652 local terms energy: -139.069265 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -514.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.868283 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.064 local terms energy: -131.073545 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -485.755930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.755930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.501869 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -135.038 Base-Backbone interact. energy: 0.314 local terms energy: -130.774835 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -466.365564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734294 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -128.256 Base-Backbone interact. energy: -1.055 local terms energy: -120.807621 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.741 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -339.764508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.356403 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -87.855 Base-Backbone interact. energy: 1.151 local terms energy: -101.687267 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -589.960357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053421 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.001 local terms energy: -163.499371 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -575.252816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626689 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.000 local terms energy: -158.223778 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.542 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -568.635969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374028 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.612 local terms energy: -159.062810 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -544.886396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400569 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -148.516 Base-Backbone interact. energy: 0.144 local terms energy: -142.014583 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -537.039094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.942432 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.018 local terms energy: -141.478672 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145432 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -130.961 Base-Backbone interact. energy: 3.464 local terms energy: -148.951160 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307719 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -147.138 Base-Backbone interact. energy: 1.045 local terms energy: -125.464225 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -507.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181474 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.614 local terms energy: -137.941250 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -487.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898528 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -134.092 Base-Backbone interact. energy: 0.467 local terms energy: -134.422932 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -361.931960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995127 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.819 local terms energy: -119.215966 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -586.487674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627795 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.001 local terms energy: -170.055860 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -52.250 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: 206 Temperature: 0.950000 Total energy: -584.044221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348179 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.002 local terms energy: -161.019492 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -580.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455665 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.005 local terms energy: -159.289168 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.024 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -542.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.277204 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -148.459 Base-Backbone interact. energy: 0.681 local terms energy: -146.413159 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.349 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -540.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282599 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.442 local terms energy: -148.957428 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -514.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.221371 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -141.461 Base-Backbone interact. energy: 1.146 local terms energy: -129.481113 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.902 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -517.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896740 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -142.420 Base-Backbone interact. energy: 0.441 local terms energy: -128.849544 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -507.366769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.522734 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.026 local terms energy: -146.914079 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.870 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -476.817417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.940825 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.195 local terms energy: -126.671131 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -306.470115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.758091 (E_RNA) where: Base-Base interactions energy: -213.245 where: short stacking energy: -83.197 Base-Backbone interact. energy: 0.291 local terms energy: -103.804205 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 10.288 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -586.342205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.579623 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.122 local terms energy: -164.165953 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -577.233481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546589 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.002 local terms energy: -164.458659 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -572.053608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320464 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.012 local terms energy: -163.402170 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.489 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -547.916731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293723 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -141.592 Base-Backbone interact. energy: -1.288 local terms energy: -140.950384 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -536.805549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203213 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.388 local terms energy: -142.157463 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.011 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -535.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815693 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.531 local terms energy: -137.917716 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -496.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.075055 (E_RNA) where: Base-Base interactions energy: -359.988 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.052 local terms energy: -141.035327 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -509.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.808532 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.237 local terms energy: -134.515998 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -475.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628498 (E_RNA) where: Base-Base interactions energy: -339.814 where: short stacking energy: -121.732 Base-Backbone interact. energy: -1.532 local terms energy: -135.282618 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -307.918839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.918839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.695359 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -89.149 Base-Backbone interact. energy: 2.680 local terms energy: -100.836578 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -588.775836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844026 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.011692 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.508 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -578.169934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389451 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.311 local terms energy: -157.471428 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -585.437978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814682 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.042 local terms energy: -163.627200 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -538.908466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183254 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -139.404 Base-Backbone interact. energy: -1.494 local terms energy: -142.217852 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -531.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138005 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -146.856 Base-Backbone interact. energy: 1.279 local terms energy: -134.518214 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.440 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.705378 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -145.869 Base-Backbone interact. energy: -2.672 local terms energy: -131.236300 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -503.525224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.368056 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.307 local terms energy: -131.079619 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -37.607 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -484.579641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255186 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.079 local terms energy: -132.674881 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -34.863 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.224349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225921 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -131.743 Base-Backbone interact. energy: 2.040 local terms energy: -130.140476 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -364.994743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.994743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.569032 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -90.467 Base-Backbone interact. energy: -1.064 local terms energy: -104.900553 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 10.574 (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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -586.663207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932438 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.001 local terms energy: -165.143973 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138325 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.009 local terms energy: -158.242246 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -572.420552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787350 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.017 local terms energy: -155.850263 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.009 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: 209 Temperature: 1.050000 Total energy: -523.101694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724151 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -142.952 Base-Backbone interact. energy: 0.236 local terms energy: -136.187536 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -539.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062697 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.758 local terms energy: -137.586038 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.516 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -513.106847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178340 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.603 local terms energy: -138.479705 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -513.330405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.641303 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -136.079 Base-Backbone interact. energy: 1.869 local terms energy: -136.501717 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.445 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: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -489.558969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.558969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039241 (E_RNA) where: Base-Base interactions energy: -359.934 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.052 local terms energy: -134.157172 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 4.480 (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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -472.120895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.390428 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -133.444 Base-Backbone interact. energy: 1.134 local terms energy: -119.470961 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -347.032695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.032695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857532 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -76.758 Base-Backbone interact. energy: -1.199 local terms energy: -101.090712 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -603.974304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262342 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -170.345193 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852050 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.028 local terms energy: -167.005001 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.402 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -574.629045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.786527 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.001 local terms energy: -162.178833 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -527.891115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502407 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.306 local terms energy: -142.841701 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -518.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194719 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.158 local terms energy: -145.157341 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 3.881 (S_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: 210 Temperature: 1.150000 Total energy: -539.303068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289055 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.758 local terms energy: -141.016643 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -524.381198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122195 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -134.589 Base-Backbone interact. energy: 0.808 local terms energy: -140.587808 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -504.392242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.392242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059097 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -136.595 Base-Backbone interact. energy: 1.995 local terms energy: -126.182859 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -452.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.970674 (E_RNA) where: Base-Base interactions energy: -329.901 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.152 local terms energy: -127.917608 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -351.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.802301 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.290 local terms energy: -96.920708 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 9.811 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -593.067905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714879 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.002 local terms energy: -174.849283 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.172 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -579.113308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469991 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.017 local terms energy: -155.010798 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.358 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -576.031439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336972 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.587 local terms energy: -151.245043 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -525.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.454046 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.447 local terms energy: -142.272054 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -526.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.205368 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.845 local terms energy: -138.166876 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -531.206584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.757521 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -142.890 Base-Backbone interact. energy: 0.002 local terms energy: -152.002342 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 2.551 (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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -513.747740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143947 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -136.018 Base-Backbone interact. energy: 0.027 local terms energy: -141.223247 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.523 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -493.650769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814785 (E_RNA) where: Base-Base interactions energy: -362.086 where: short stacking energy: -132.316 Base-Backbone interact. energy: -1.127 local terms energy: -131.601411 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -37.441 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -471.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656135 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.045 local terms energy: -128.654752 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -357.449857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.449857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143097 (E_RNA) where: Base-Base interactions energy: -251.589 where: short stacking energy: -98.690 Base-Backbone interact. energy: 0.458 local terms energy: -121.011649 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -594.295026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452764 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.001 local terms energy: -168.578588 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -582.368091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443547 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.479058 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.879 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -575.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395967 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.290 local terms energy: -155.714519 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -526.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474359 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.322 local terms energy: -146.544287 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.515 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -521.791182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.161939 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.719 local terms energy: -138.006795 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -547.229943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156825 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.481 local terms energy: -149.868872 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.459 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -515.917358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974259 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.319 local terms energy: -118.706205 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -512.253918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774488 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.468 local terms energy: -137.760655 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -483.962736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984902 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.194 local terms energy: -124.719927 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 2.022 (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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -350.240162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.240162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826538 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.910 local terms energy: -96.095490 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 16.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.487299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940926 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.630 local terms energy: -171.776118 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -583.363820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082922 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -161.701069 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.680 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -579.450946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810071 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.003 local terms energy: -154.371121 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -542.683651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377104 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -149.982 Base-Backbone interact. energy: -1.818 local terms energy: -133.249945 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -513.786965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.234410 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.420 local terms energy: -136.450009 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.765407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404074 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -134.012 Base-Backbone interact. energy: 0.465 local terms energy: -149.366854 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -39.434 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -522.548446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075584 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -142.407 Base-Backbone interact. energy: -1.273 local terms energy: -143.399600 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -496.179644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.636621 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -128.228 Base-Backbone interact. energy: -1.135 local terms energy: -136.546170 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -484.421663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.421663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.226789 (E_RNA) where: Base-Base interactions energy: -345.424 where: short stacking energy: -128.766 Base-Backbone interact. energy: 1.403 local terms energy: -142.205337 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -341.069990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.069990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127512 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -92.823 Base-Backbone interact. energy: 2.900 local terms energy: -100.446551 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 16.058 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -593.253518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385512 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -164.534 Base-Backbone interact. energy: 0.003 local terms energy: -165.311835 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -576.712429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018943 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.015 local terms energy: -159.824062 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -549.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515968 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.481 local terms energy: -158.925078 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -572.951388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502145 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.041 local terms energy: -162.248900 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -531.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214381 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.500 local terms energy: -141.702181 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -508.293056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079531 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.802 local terms energy: -130.375596 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -37.740 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -516.195714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.195714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700890 (E_RNA) where: Base-Base interactions energy: -377.716 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.394 local terms energy: -139.590769 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -512.883745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712869 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -146.669 Base-Backbone interact. energy: -1.304 local terms energy: -126.691344 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -472.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449472 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -125.490 Base-Backbone interact. energy: 0.401 local terms energy: -129.261410 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -332.991733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845315 (E_RNA) where: Base-Base interactions energy: -249.526 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.053 local terms energy: -99.680178 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -590.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006931 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.609713 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -554.165545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351879 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.682 local terms energy: -147.401265 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -576.282755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923461 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.240 local terms energy: -162.831268 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.257 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -533.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526569 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -143.003 Base-Backbone interact. energy: 2.489 local terms energy: -134.152510 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -557.597076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948627 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.003 local terms energy: -151.621029 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.200 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -531.718708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.636831 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.525 local terms energy: -138.888198 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.863 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -499.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419334 (E_RNA) where: Base-Base interactions energy: -352.156 where: short stacking energy: -126.495 Base-Backbone interact. energy: 0.528 local terms energy: -149.798801 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -483.124966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.124966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765320 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -122.964 Base-Backbone interact. energy: -1.208 local terms energy: -136.125072 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -498.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423292 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -140.556 Base-Backbone interact. energy: 0.905 local terms energy: -135.518976 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -321.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.696809 (E_RNA) where: Base-Base interactions energy: -229.026 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.201 local terms energy: -105.469498 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -591.517875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618862 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.003 local terms energy: -167.849626 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.023 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: 216 Temperature: 0.950000 Total energy: -558.195057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639937 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.536 local terms energy: -161.524813 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -577.381598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161811 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -169.287247 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.967 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -527.013658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376855 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -141.418 Base-Backbone interact. energy: 3.110 local terms energy: -137.082353 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -561.266795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909439 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.002 local terms energy: -152.501178 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -511.122607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305555 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.365 local terms energy: -136.102858 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -493.527421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.527421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252745 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.764 local terms energy: -119.151669 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -488.540164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.540164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629430 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.689 local terms energy: -135.972206 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 6.089 (S_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: -493.967481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.967481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.212624 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -137.748 Base-Backbone interact. energy: 3.889 local terms energy: -114.707428 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.245 (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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -321.633227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.204315 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.319 local terms energy: -87.131422 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -586.602551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795754 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.002 local terms energy: -160.104928 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -555.914345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453636 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -150.301 Base-Backbone interact. energy: -2.583 local terms energy: -156.282089 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -574.830214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920494 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.043 local terms energy: -146.097144 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -568.158245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786583 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.157 local terms energy: -151.943561 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -524.897928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.897928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751452 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.214 local terms energy: -136.808919 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -40.090 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -524.647089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345080 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -126.756 Base-Backbone interact. energy: 0.539 local terms energy: -136.168198 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -492.896048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856672 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.441 local terms energy: -125.050108 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -518.142593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.142593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315556 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -142.314 Base-Backbone interact. energy: -1.341 local terms energy: -123.443531 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -464.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.588417 (E_RNA) where: Base-Base interactions energy: -334.147 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.093 local terms energy: -134.347500 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -37.793 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -324.236565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.236565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827651 (E_RNA) where: Base-Base interactions energy: -238.110 where: short stacking energy: -78.268 Base-Backbone interact. energy: -1.177 local terms energy: -101.540549 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 16.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -593.550096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894611 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.125 local terms energy: -166.244405 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -556.146191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571167 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -153.839 Base-Backbone interact. energy: 0.080 local terms energy: -143.919766 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -576.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343132 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.171 local terms energy: -170.538537 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.056 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -562.610447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777900 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.004 local terms energy: -146.451027 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -549.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493908 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.076 local terms energy: -147.679341 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 1.210 (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: 218 Temperature: 1.150000 Total energy: -503.770319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.770319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366369 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -139.851 Base-Backbone interact. energy: -1.628 local terms energy: -130.715572 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -503.088200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491527 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -141.837 Base-Backbone interact. energy: 2.063 local terms energy: -129.751157 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -468.168693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.687873 (E_RNA) where: Base-Base interactions energy: -330.263 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.642 local terms energy: -142.783134 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -452.702179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.702179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318884 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.836 local terms energy: -126.198225 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -360.699659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.296278 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -92.777 Base-Backbone interact. energy: 0.121 local terms energy: -118.568095 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.861325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053144 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.001 local terms energy: -166.098302 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -581.132962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568437 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.000 local terms energy: -161.016839 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -532.802757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414652 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.148 local terms energy: -144.948822 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 1.612 (S_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: 219 Temperature: 1.050000 Total energy: -542.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981304 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -148.978 Base-Backbone interact. energy: -1.688 local terms energy: -138.720946 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.737 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -554.767297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278355 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.001 local terms energy: -136.012233 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -530.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048160 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -145.617 Base-Backbone interact. energy: 7.756 local terms energy: -148.841084 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -512.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620678 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -134.802 Base-Backbone interact. energy: 1.591 local terms energy: -136.630888 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -466.270853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022955 (E_RNA) where: Base-Base interactions energy: -351.687 where: short stacking energy: -132.279 Base-Backbone interact. energy: 1.844 local terms energy: -122.179754 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -467.403146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.403146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.582536 (E_RNA) where: Base-Base interactions energy: -345.416 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.601 local terms energy: -122.565005 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -391.470941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.038439 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -116.544 Base-Backbone interact. energy: 2.356 local terms energy: -106.229836 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -593.121649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606859 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.000 local terms energy: -166.258966 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -593.974117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104950 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.000 local terms energy: -163.786667 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -551.127446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593326 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -145.455 Base-Backbone interact. energy: 0.520 local terms energy: -151.253880 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -40.971 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -545.793135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434223 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -144.399 Base-Backbone interact. energy: 0.901 local terms energy: -143.971055 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -556.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487633 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.578 local terms energy: -147.971252 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.610 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.894599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.894599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450492 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.097 local terms energy: -140.559015 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -38.588 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -531.501118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.501118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781326 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.427 local terms energy: -136.270662 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -478.440478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.631366 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.830 local terms energy: -130.466633 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -476.163763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.163763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812087 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -122.391 Base-Backbone interact. energy: 0.365 local terms energy: -118.532504 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 1.648 (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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -416.621836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.378952 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -109.185 Base-Backbone interact. energy: 5.568 local terms energy: -121.979999 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -588.024581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416778 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.000 local terms energy: -162.745694 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422672 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.001 local terms energy: -165.646865 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.972 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -558.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416199 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.178 local terms energy: -155.415009 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.288 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.015462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293081 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.192103 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -50.720 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: 221 Temperature: 1.100000 Total energy: -548.032886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422219 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -147.018 Base-Backbone interact. energy: 1.037 local terms energy: -142.257684 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -539.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045823 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.274 local terms energy: -130.985386 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -522.027783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190622 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -147.537 Base-Backbone interact. energy: 0.243 local terms energy: -130.547456 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -482.174166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.782684 (E_RNA) where: Base-Base interactions energy: -360.265 where: short stacking energy: -135.026 Base-Backbone interact. energy: 0.757 local terms energy: -125.274608 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -34.790 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -474.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.742650 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -121.768 Base-Backbone interact. energy: 1.289 local terms energy: -128.452557 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -34.132 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -451.883056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.883056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.866012 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -124.885 Base-Backbone interact. energy: 2.136 local terms energy: -121.303494 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -589.102811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685909 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.000 local terms energy: -162.299191 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.844 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.813003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067812 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.383716 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -589.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529005 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.004 local terms energy: -166.481904 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -53.541 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -550.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443504 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -150.955 Base-Backbone interact. energy: 2.146 local terms energy: -151.726922 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -41.681 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: 222 Temperature: 1.100000 Total energy: -533.402920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.191787 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -144.737 Base-Backbone interact. energy: 1.156 local terms energy: -143.064142 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.942 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: 222 Temperature: 1.150000 Total energy: -529.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256916 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -150.144 Base-Backbone interact. energy: -1.215 local terms energy: -138.137232 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -528.851787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.272188 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -143.104 Base-Backbone interact. energy: -1.938 local terms energy: -138.332368 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -469.755825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.755825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.317650 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.263 local terms energy: -126.700198 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -444.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.122572 (E_RNA) where: Base-Base interactions energy: -324.500 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.176 local terms energy: -122.447052 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -489.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884332 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -137.430 Base-Backbone interact. energy: 1.819 local terms energy: -123.564870 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -590.736412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280527 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.075 local terms energy: -167.378423 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.140 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995910 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -166.225924 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.511 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -586.209178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563135 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.157 local terms energy: -164.112160 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -542.276039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364256 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -144.913 Base-Backbone interact. energy: 2.585 local terms energy: -150.709884 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -530.671148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.671148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143841 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -142.983 Base-Backbone interact. energy: -1.100 local terms energy: -134.434221 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.444 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -515.336971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491902 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -131.524 Base-Backbone interact. energy: -1.690 local terms energy: -141.151790 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.067 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -507.795434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.760564 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -133.523 Base-Backbone interact. energy: 6.282 local terms energy: -147.580951 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -476.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487998 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.312 local terms energy: -122.371187 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -445.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646512 (E_RNA) where: Base-Base interactions energy: -322.726 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.129 local terms energy: -128.790805 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -480.171927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891305 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.959 local terms energy: -129.416583 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -596.764308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949984 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -166.902778 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -584.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745977 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.836485 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -544.855241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407324 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.175 local terms energy: -143.002016 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -572.419640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792465 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.001 local terms energy: -160.505738 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -521.806894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738679 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -146.435 Base-Backbone interact. energy: -1.763 local terms energy: -137.570971 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -533.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973520 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -147.907 Base-Backbone interact. energy: -1.520 local terms energy: -129.643018 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -506.900703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431834 (E_RNA) where: Base-Base interactions energy: -370.704 where: short stacking energy: -132.314 Base-Backbone interact. energy: 0.110 local terms energy: -136.863932 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -486.718342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.718342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922309 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.294 local terms energy: -144.152828 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -472.464675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.867680 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -140.267 Base-Backbone interact. energy: 2.936 local terms energy: -121.632791 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -438.407860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.744020 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.004 local terms energy: -116.193710 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -593.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595184 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -166.180107 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -576.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249195 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.002 local terms energy: -157.697273 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -550.150583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.664765 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.221 local terms energy: -141.686371 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -39.210 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -530.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621947 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -145.135 Base-Backbone interact. energy: 0.389 local terms energy: -144.359232 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.640 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -563.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444023 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.001 local terms energy: -153.167446 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.058 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -531.866769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082189 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -143.163 Base-Backbone interact. energy: -1.115 local terms energy: -136.377365 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -526.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524689 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -141.600 Base-Backbone interact. energy: 0.360 local terms energy: -137.840757 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -476.093277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.093277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.239724 (E_RNA) where: Base-Base interactions energy: -365.853 where: short stacking energy: -132.226 Base-Backbone interact. energy: 3.534 local terms energy: -114.920930 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -36.996 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -488.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.985934 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.284 local terms energy: -132.929603 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -441.571339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.571339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.582002 (E_RNA) where: Base-Base interactions energy: -317.932 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.760 local terms energy: -128.889471 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 6.011 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -590.577234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636080 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.004 local terms energy: -156.551933 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.059 (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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.343361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846208 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.587 local terms energy: -172.550737 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.567 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: 226 Temperature: 1.000000 Total energy: -540.613739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079540 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.593 local terms energy: -138.827476 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -38.673 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -555.069548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763907 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -142.721 Base-Backbone interact. energy: -1.924 local terms energy: -153.588664 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.241 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -560.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.101353 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.005 local terms energy: -149.991807 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.875 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -527.101224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.101224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458809 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -146.680 Base-Backbone interact. energy: -1.802 local terms energy: -129.681710 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -508.326631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403818 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -139.845 Base-Backbone interact. energy: 0.689 local terms energy: -131.312058 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.077 (S_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: 226 Temperature: 1.250000 Total energy: -469.186691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.186691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.986571 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -119.042 Base-Backbone interact. energy: 0.555 local terms energy: -119.778369 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.238 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -469.727952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677138 (E_RNA) where: Base-Base interactions energy: -354.720 where: short stacking energy: -126.147 Base-Backbone interact. energy: 0.293 local terms energy: -118.249552 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -476.551316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509084 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.591 local terms energy: -123.196495 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -600.599816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.599816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724746 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.982634 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -52.538 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -553.765435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308069 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -147.577 Base-Backbone interact. energy: -2.235 local terms energy: -142.106587 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -39.949 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -575.863882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918527 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.003 local terms energy: -154.856595 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -571.849458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351419 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.000 local terms energy: -158.354478 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -542.822507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.822507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.107020 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -146.575 Base-Backbone interact. energy: -1.631 local terms energy: -137.359397 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -524.448958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.159402 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -143.600 Base-Backbone interact. energy: -1.006 local terms energy: -132.623458 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -517.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.832185 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -136.793 Base-Backbone interact. energy: 2.139 local terms energy: -141.040834 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 2.506 (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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -477.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949214 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.447 local terms energy: -124.924598 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -467.874677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.726032 (E_RNA) where: Base-Base interactions energy: -340.674 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.683 local terms energy: -129.368337 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -487.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.058248 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -129.589 Base-Backbone interact. energy: 0.193 local terms energy: -117.201091 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -588.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313966 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.164 local terms energy: -159.228706 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -555.051596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938039 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.267 local terms energy: -150.776387 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.805 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -573.828488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528347 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -158.530067 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.947 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -566.966527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028362 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.007 local terms energy: -158.296639 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.768 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.099812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754494 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.604 local terms energy: -130.310706 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -529.820447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011587 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -148.116 Base-Backbone interact. energy: 1.986 local terms energy: -129.480165 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -36.092 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -501.119144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463847 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.397 local terms energy: -128.337868 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -497.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402841 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.669 local terms energy: -128.899258 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -479.081834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.918597 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -132.604 Base-Backbone interact. energy: 0.943 local terms energy: -132.054623 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 3.837 (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: 228 Temperature: 1.350000 Total energy: -450.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.050040 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -113.087 Base-Backbone interact. energy: 0.891 local terms energy: -128.604996 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -588.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038983 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.588 local terms energy: -170.188091 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -585.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224511 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.001 local terms energy: -163.001149 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -554.950345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.950345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218421 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -146.400 Base-Backbone interact. energy: 0.226 local terms energy: -145.505337 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -543.390477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612067 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.315 local terms energy: -140.181501 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -561.728370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150809 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.245 local terms energy: -152.163658 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -534.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.417444 (E_RNA) where: Base-Base interactions energy: -401.950 where: short stacking energy: -146.413 Base-Backbone interact. energy: 2.775 local terms energy: -136.242061 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -522.381535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295387 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.831 local terms energy: -137.334580 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -38.839 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -481.543176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.911026 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.362 local terms energy: -125.319336 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -493.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.421525 (E_RNA) where: Base-Base interactions energy: -359.251 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.856 local terms energy: -134.314687 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -456.726338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.726338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.042777 (E_RNA) where: Base-Base interactions energy: -335.934 where: short stacking energy: -122.504 Base-Backbone interact. energy: 2.422 local terms energy: -127.531727 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -586.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197321 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.000 local terms energy: -161.163245 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.011 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -590.149290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289591 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.042 local terms energy: -167.522001 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -52.006 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -556.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437937 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.379 local terms energy: -141.536931 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -538.060870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682764 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.075 local terms energy: -133.602989 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -563.463940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395336 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.001 local terms energy: -157.883113 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -536.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199751 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -145.068 Base-Backbone interact. energy: 0.202 local terms energy: -145.292130 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -41.850 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -498.042012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398181 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -129.900 Base-Backbone interact. energy: 0.645 local terms energy: -125.681244 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.325 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -497.628208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.628208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980856 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -130.087 Base-Backbone interact. energy: 0.029 local terms energy: -130.563107 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -34.871 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -491.721367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364635 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -135.344 Base-Backbone interact. energy: 12.841 local terms energy: -131.337722 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -453.596860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807927 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.864 local terms energy: -102.723803 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -587.019898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327314 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.289 local terms energy: -161.961779 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -567.301678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721632 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.116 local terms energy: -155.223037 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -576.773328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035276 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.008 local terms energy: -149.885030 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -579.540677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.540677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837254 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.002 local terms energy: -161.341371 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -526.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.484668 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.058 local terms energy: -137.787310 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -522.437847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205212 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.155 local terms energy: -134.902605 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -513.978895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.978895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.354571 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -135.524 Base-Backbone interact. energy: 1.332 local terms energy: -137.443509 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.030151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305239 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -133.414 Base-Backbone interact. energy: -1.115 local terms energy: -140.906236 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -37.997 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -486.547539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.547539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.676690 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.387 local terms energy: -117.776143 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -458.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.029251 (E_RNA) where: Base-Base interactions energy: -330.307 where: short stacking energy: -118.024 Base-Backbone interact. energy: 1.305 local terms energy: -133.027993 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -35.352 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -571.010946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254751 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.961 local terms energy: -154.726986 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -584.972078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224400 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.000 local terms energy: -158.186946 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.332129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405500 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.000 local terms energy: -154.118242 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -570.671765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093032 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.011 local terms energy: -150.658255 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -526.895830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821452 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -138.336 Base-Backbone interact. energy: 2.287 local terms energy: -145.522679 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -524.242485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695761 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -137.839 Base-Backbone interact. energy: 1.761 local terms energy: -141.849171 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -40.954 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.260669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056711 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -144.792 Base-Backbone interact. energy: 2.922 local terms energy: -138.961948 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -487.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949035 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -122.515 Base-Backbone interact. energy: 0.161 local terms energy: -125.183931 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 1.988 (S_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: 232 Temperature: 1.300000 Total energy: -475.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.787798 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -137.181 Base-Backbone interact. energy: 0.951 local terms energy: -121.893342 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -491.245187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.009146 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.138 local terms energy: -121.342953 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -563.542668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851606 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.124 local terms energy: -151.393374 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -39.288 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -583.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076804 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.042 local terms energy: -161.404601 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.479 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -580.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514457 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.666986 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.579 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -568.856476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745651 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -166.874306 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -528.829451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178198 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -144.572 Base-Backbone interact. energy: -1.078 local terms energy: -143.219936 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -514.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.162993 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -143.628 Base-Backbone interact. energy: 0.383 local terms energy: -130.398647 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -37.058 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -520.244010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.244010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308326 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -146.640 Base-Backbone interact. energy: -1.677 local terms energy: -131.487875 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -37.912 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -491.027507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.920355 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.103 local terms energy: -133.847607 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -476.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318729 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.370 local terms energy: -126.824627 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -486.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755977 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.028 local terms energy: -113.025396 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -594.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301882 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.001 local terms energy: -162.940428 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.821 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: 234 Temperature: 0.950000 Total energy: -551.709557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.818217 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.557 local terms energy: -144.388471 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -570.440438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713361 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.002 local terms energy: -148.939232 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.841 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: 234 Temperature: 1.050000 Total energy: -584.835592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093757 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.349 local terms energy: -174.445731 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -530.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226858 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.176 local terms energy: -134.725946 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 1.238 (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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -523.457323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634894 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -141.066 Base-Backbone interact. energy: 0.337 local terms energy: -134.665420 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -40.803 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -510.381504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924680 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -131.935 Base-Backbone interact. energy: 0.496 local terms energy: -138.343468 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -494.534505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.534505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080826 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.365 local terms energy: -122.426544 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -485.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205917 (E_RNA) where: Base-Base interactions energy: -362.585 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.966 local terms energy: -123.654484 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 1.883 (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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -456.695973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149247 (E_RNA) where: Base-Base interactions energy: -340.796 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.961 local terms energy: -117.391797 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -591.181744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.428030 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.238 local terms energy: -164.438773 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -559.771419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454170 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.459 local terms energy: -152.330099 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361190 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.239 local terms energy: -162.257801 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -543.420266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060688 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -145.855 Base-Backbone interact. energy: 3.670 local terms energy: -146.886780 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -40.769 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -572.827664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996814 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.006 local terms energy: -162.389794 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -539.327978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465439 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -146.299 Base-Backbone interact. energy: -2.186 local terms energy: -146.417699 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -508.504992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.504992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964609 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.415 local terms energy: -135.862048 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -41.039 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -499.228363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.228363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569815 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.988 local terms energy: -131.719292 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.922 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: 235 Temperature: 1.300000 Total energy: -499.585132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.585132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378016 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -135.827 Base-Backbone interact. energy: 0.666 local terms energy: -133.248612 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -475.643315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519313 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -129.345 Base-Backbone interact. energy: 0.444 local terms energy: -123.533474 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -590.529325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862353 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.538959 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -557.671846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112728 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -145.002 Base-Backbone interact. energy: 1.960 local terms energy: -155.468672 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -41.293 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -583.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898431 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.000 local terms energy: -170.126018 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -51.119 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -535.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246118 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.331 local terms energy: -144.860594 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.063258 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -134.030 Base-Backbone interact. energy: 2.524 local terms energy: -150.185058 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -558.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643164 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.001 local terms energy: -153.231801 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -515.768673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831619 (E_RNA) where: Base-Base interactions energy: -389.640 where: short stacking energy: -148.350 Base-Backbone interact. energy: 1.891 local terms energy: -129.082487 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -492.963065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.963065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964117 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.030 local terms energy: -117.886101 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -480.979754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.979754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098618 (E_RNA) where: Base-Base interactions energy: -352.210 where: short stacking energy: -131.843 Base-Backbone interact. energy: 0.963 local terms energy: -134.851926 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -430.151073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.151073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.237223 (E_RNA) where: Base-Base interactions energy: -309.469 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.169 local terms energy: -122.598868 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -597.001671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174031 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -166.677237 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.852215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072311 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.002 local terms energy: -163.992320 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -552.472548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.472548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639062 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -146.605 Base-Backbone interact. energy: 2.629 local terms energy: -147.047406 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -537.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082316 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -145.082 Base-Backbone interact. energy: 1.555 local terms energy: -136.922115 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -38.694 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: 237 Temperature: 1.100000 Total energy: -538.530465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373029 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.490 local terms energy: -143.728652 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -560.820483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.820483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177094 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.047 local terms energy: -153.989280 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -527.231738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.644221 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -135.155 Base-Backbone interact. energy: -1.425 local terms energy: -148.626473 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -493.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945592 (E_RNA) where: Base-Base interactions energy: -363.864 where: short stacking energy: -130.966 Base-Backbone interact. energy: 0.386 local terms energy: -133.467472 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -40.991 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -484.337368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.819431 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.081 local terms energy: -120.606910 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -36.224 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -438.191259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.191259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.653247 (E_RNA) where: Base-Base interactions energy: -325.521 where: short stacking energy: -118.406 Base-Backbone interact. energy: 0.494 local terms energy: -117.626094 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -27.955 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -590.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674640 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.001 local terms energy: -168.431341 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -580.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254528 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.013 local terms energy: -167.483947 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.222 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -552.431272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689635 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -145.104 Base-Backbone interact. energy: 0.542 local terms energy: -146.887551 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -41.484 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: 238 Temperature: 1.050000 Total energy: -538.606794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.382872 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.108 local terms energy: -135.938076 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -41.939 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: 238 Temperature: 1.100000 Total energy: -561.854232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160168 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.003 local terms energy: -160.376373 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -522.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767843 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.136 local terms energy: -127.128360 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.403 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.296462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.075051 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.314 local terms energy: -146.642977 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -500.927296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.927296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727024 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.932 local terms energy: -131.214361 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -489.869854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.869854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.337161 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.437 local terms energy: -130.035784 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -438.648982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.267940 (E_RNA) where: Base-Base interactions energy: -337.829 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.514 local terms energy: -102.925485 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -591.409508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578134 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.000 local terms energy: -166.922402 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -584.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254549 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.000 local terms energy: -160.268758 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.935 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -554.024599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293128 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -151.361 Base-Backbone interact. energy: 2.993 local terms energy: -142.406319 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -576.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435164 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.325436 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -540.027482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.027482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636922 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -149.004 Base-Backbone interact. energy: -1.514 local terms energy: -129.894605 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -520.764491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.142040 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -142.982 Base-Backbone interact. energy: -1.259 local terms energy: -136.935074 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.950 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -519.931419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.931419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514052 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -138.367 Base-Backbone interact. energy: 1.406 local terms energy: -137.065938 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.803 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907723 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -137.767 Base-Backbone interact. energy: 1.584 local terms energy: -136.915424 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -487.660979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.660979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942817 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.744 local terms energy: -135.251711 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.161 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -435.277435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982061 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.219 local terms energy: -100.377844 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -586.454599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709995 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.291 local terms energy: -163.481497 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -586.664713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909189 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.002 local terms energy: -166.049761 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -578.707614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030542 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.002 local terms energy: -160.313584 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -554.875602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251340 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.313 local terms energy: -144.984459 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -38.611 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: 240 Temperature: 1.100000 Total energy: -531.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157342 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -138.765 Base-Backbone interact. energy: -1.192 local terms energy: -140.449039 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -532.711729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921147 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -145.293 Base-Backbone interact. energy: -1.087 local terms energy: -143.515824 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -41.099 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -531.676757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027653 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -144.280 Base-Backbone interact. energy: 1.820 local terms energy: -140.241184 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.351 (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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -496.720694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.720694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733214 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -126.783 Base-Backbone interact. energy: 2.248 local terms energy: -128.247551 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -465.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460050 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.230 local terms energy: -113.582890 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -34.435 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -488.308257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329307 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.879 local terms energy: -124.424937 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -579.615426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856771 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.337 local terms energy: -154.765314 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -588.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843886 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.000 local terms energy: -162.964647 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.877 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -565.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886573 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.239 local terms energy: -155.928131 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -543.009514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881841 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.227 local terms energy: -140.146082 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -42.412 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -533.436855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220287 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -146.961 Base-Backbone interact. energy: -1.672 local terms energy: -131.810749 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -524.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452744 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.862 local terms energy: -136.559413 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.957 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -519.568730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339019 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -142.355 Base-Backbone interact. energy: 0.684 local terms energy: -132.893615 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -481.550858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.550858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.055246 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -133.642 Base-Backbone interact. energy: 0.862 local terms energy: -137.477792 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -485.933525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209993 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -132.267 Base-Backbone interact. energy: 0.235 local terms energy: -109.185031 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 1.276 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -483.842229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.842229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.665050 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -136.190 Base-Backbone interact. energy: 2.891 local terms energy: -120.707210 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -40.114 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -596.216929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569095 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.001 local terms energy: -167.994945 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.626 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -571.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264304 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.034 local terms energy: -153.880109 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.318 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -553.908071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523622 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -149.942 Base-Backbone interact. energy: 0.056 local terms energy: -150.252134 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.997 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -574.610366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049708 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.176 local terms energy: -155.776077 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.309 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -537.111050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765623 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.674 local terms energy: -141.284772 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -526.578156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.497094 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -139.363 Base-Backbone interact. energy: 0.324 local terms energy: -145.234626 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -513.410278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.410278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207824 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -137.276 Base-Backbone interact. energy: 2.310 local terms energy: -125.841846 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -514.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012801 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.771 local terms energy: -142.682315 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -36.542 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -511.582085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.582085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715429 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -138.040 Base-Backbone interact. energy: 0.408 local terms energy: -137.624126 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -39.876 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -504.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932106 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -134.824 Base-Backbone interact. energy: 2.287 local terms energy: -129.664446 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -587.297939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485027 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.562210 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.659 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -570.099274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442771 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.980 local terms energy: -152.305827 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -567.259929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561628 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.003 local terms energy: -152.028600 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -564.137798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235383 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.006 local terms energy: -147.031332 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.909 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -541.104597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877612 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.944 local terms energy: -135.750246 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -530.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356133 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -146.827 Base-Backbone interact. energy: 0.298 local terms energy: -144.690401 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -513.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.742975 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -144.178 Base-Backbone interact. energy: 1.660 local terms energy: -137.270755 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -484.989615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913999 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.152 local terms energy: -130.728737 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 1.924 (S_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: 243 Temperature: 1.300000 Total energy: -492.617628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647838 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -136.204 Base-Backbone interact. energy: -1.196 local terms energy: -120.760735 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.549071 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -137.737 Base-Backbone interact. energy: 3.970 local terms energy: -127.397402 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -574.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579066 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.372 local terms energy: -151.285149 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.494 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -580.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293640 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.004 local terms energy: -161.018907 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -566.460992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489973 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.014 local terms energy: -154.463268 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.052 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -567.382608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803711 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.006 local terms energy: -157.923603 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -518.839995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626161 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.515 local terms energy: -133.274343 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.080 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -521.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021575 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.757 local terms energy: -126.601156 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.523 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -517.620837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.620837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348152 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.461 local terms energy: -133.391815 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -486.977329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.135048 (E_RNA) where: Base-Base interactions energy: -367.069 where: short stacking energy: -140.106 Base-Backbone interact. energy: -1.593 local terms energy: -120.473655 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -478.746316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.746316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.323947 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -133.788 Base-Backbone interact. energy: -2.240 local terms energy: -134.190061 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 5.578 (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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -475.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.154978 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -124.713 Base-Backbone interact. energy: 3.798 local terms energy: -122.495649 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.028 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.249976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755716 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.187 local terms energy: -148.352648 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -39.289 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.309400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547547 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.006 local terms energy: -166.668640 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -570.792040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272093 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.002 local terms energy: -154.944434 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -569.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526775 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.003 local terms energy: -149.679392 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -532.733043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401184 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -141.115 Base-Backbone interact. energy: -1.491 local terms energy: -140.945326 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.698 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -516.517155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642559 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.158 local terms energy: -142.180824 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 2.125 (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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -516.522839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.522839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.050364 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.004 local terms energy: -121.381095 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -503.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666299 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -136.786 Base-Backbone interact. energy: 0.587 local terms energy: -134.480779 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.539 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -495.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007612 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -129.223 Base-Backbone interact. energy: 0.923 local terms energy: -136.121472 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -476.103682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.103682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854015 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -130.404 Base-Backbone interact. energy: -1.732 local terms energy: -128.684527 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -39.561 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -582.484605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724942 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.004 local terms energy: -163.918101 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.392 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -556.173241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542831 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -149.527 Base-Backbone interact. energy: 0.049 local terms energy: -145.178034 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -577.715549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896003 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.042 local terms energy: -168.143419 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377156 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -166.464 Base-Backbone interact. energy: 1.132 local terms energy: -161.237411 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -529.741050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925218 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.554 local terms energy: -135.159708 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -41.115 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -524.355218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.619900 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.264 local terms energy: -135.129478 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.122911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.122911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861731 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -139.403 Base-Backbone interact. energy: 0.430 local terms energy: -142.646382 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -501.253104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679089 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -139.162 Base-Backbone interact. energy: -1.543 local terms energy: -127.012623 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -35.135 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -466.946387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.946387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132400 (E_RNA) where: Base-Base interactions energy: -330.084 where: short stacking energy: -119.827 Base-Backbone interact. energy: -1.006 local terms energy: -138.042791 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -462.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391627 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.861 local terms energy: -143.402701 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -591.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199720 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.001 local terms energy: -163.383630 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -578.938760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226364 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -159.407588 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.198 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -539.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039734 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -144.874 Base-Backbone interact. energy: -1.382 local terms energy: -151.134808 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -42.851 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -559.842369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215998 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.579 local terms energy: -158.058759 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -48.049 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -535.390104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912577 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -145.834 Base-Backbone interact. energy: -1.095 local terms energy: -152.380440 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -519.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774268 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.511 local terms energy: -139.529549 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -521.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295695 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.980 local terms energy: -148.734060 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -38.601 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -508.366513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.366513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602396 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.726 local terms energy: -132.008933 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -496.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.657498 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.161 local terms energy: -123.270992 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -40.069 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -475.805582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.805582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218155 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -125.690 Base-Backbone interact. energy: 1.118 local terms energy: -120.462691 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -34.823 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -581.146250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496159 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.659553 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -583.895240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.895240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336861 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.004 local terms energy: -166.260562 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -575.628169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772259 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.160 local terms energy: -154.751142 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -542.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782462 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.563 local terms energy: -137.449775 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -40.177 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -542.257544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693965 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.020 local terms energy: -139.411132 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -523.522736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104867 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.094 local terms energy: -141.800078 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -510.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407666 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -132.384 Base-Backbone interact. energy: 0.058 local terms energy: -146.929796 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -507.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139100 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -137.953 Base-Backbone interact. energy: 0.508 local terms energy: -129.159348 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -495.316471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057283 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.947 local terms energy: -123.191689 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -461.553837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.553837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047269 (E_RNA) where: Base-Base interactions energy: -349.512 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.072 local terms energy: -117.463434 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -591.624274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844367 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.001 local terms energy: -166.084497 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -52.075 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: 249 Temperature: 0.950000 Total energy: -588.710096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972208 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.003 local terms energy: -164.637452 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -572.444664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736102 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.042 local terms energy: -160.177936 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.645 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: 249 Temperature: 1.050000 Total energy: -542.548549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184166 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -151.313 Base-Backbone interact. energy: 1.686 local terms energy: -141.742478 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.390 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -545.242794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894535 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -151.330 Base-Backbone interact. energy: 0.207 local terms energy: -142.313175 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -40.991 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -513.425391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122262 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -138.771 Base-Backbone interact. energy: 1.964 local terms energy: -142.261324 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -516.529857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.227241 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -149.725 Base-Backbone interact. energy: 3.452 local terms energy: -130.882257 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -504.373138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.404952 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.980 local terms energy: -137.482279 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -36.714 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -475.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.475633 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -136.739 Base-Backbone interact. energy: 1.512 local terms energy: -113.724381 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.321 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -462.633301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.633301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805272 (E_RNA) where: Base-Base interactions energy: -343.005 where: short stacking energy: -124.501 Base-Backbone interact. energy: -1.429 local terms energy: -120.370819 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.172 (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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -594.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770749 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -154.969427 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -581.608300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686695 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.001 local terms energy: -166.507584 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -572.429952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707171 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.001 local terms energy: -156.028121 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -543.660531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692767 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.528 local terms energy: -145.689712 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -40.086 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -530.622153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.622153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822244 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.587 local terms energy: -143.319051 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -517.986894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.986894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867937 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.633 local terms energy: -135.259739 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.857 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -501.033164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.033164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706810 (E_RNA) where: Base-Base interactions energy: -364.511 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.784 local terms energy: -136.411309 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -514.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069126 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.141 local terms energy: -128.951929 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -477.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.265779 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -133.499 Base-Backbone interact. energy: 1.523 local terms energy: -117.600871 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -481.708291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685081 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.378 local terms energy: -129.634725 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -584.656610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296348 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.009 local terms energy: -156.423361 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.303 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -575.718787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863026 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.048 local terms energy: -155.750946 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -572.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634238 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.123 local terms energy: -157.342955 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -546.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103435 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -143.495 Base-Backbone interact. energy: -1.750 local terms energy: -147.321896 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -535.821584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492601 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.093 local terms energy: -139.655978 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.594 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -519.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.926407 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -137.767 Base-Backbone interact. energy: -1.509 local terms energy: -140.852409 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.384 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -496.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894636 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -137.534 Base-Backbone interact. energy: 0.388 local terms energy: -118.447217 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -34.870 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -501.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.378328 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -143.413 Base-Backbone interact. energy: 0.393 local terms energy: -128.462402 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -494.487774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.518165 (E_RNA) where: Base-Base interactions energy: -363.700 where: short stacking energy: -135.884 Base-Backbone interact. energy: 0.453 local terms energy: -132.270575 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -464.364821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.050499 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.647 local terms energy: -113.841528 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.963 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -592.852421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951129 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.000 local terms energy: -166.057514 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.859 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -574.536575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131511 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.300 local terms energy: -155.601423 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.938 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -567.222320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858950 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.004 local terms energy: -150.048284 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -541.370284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171936 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.743 local terms energy: -138.152558 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -41.914 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -534.568837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040542 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -144.567 Base-Backbone interact. energy: 1.301 local terms energy: -136.599382 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -524.164290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981634 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -148.352 Base-Backbone interact. energy: 0.905 local terms energy: -133.880195 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -508.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127988 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -135.551 Base-Backbone interact. energy: -1.901 local terms energy: -128.297992 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.986 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -496.196390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921252 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -141.014 Base-Backbone interact. energy: 0.731 local terms energy: -125.468771 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -478.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.133697 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -133.107 Base-Backbone interact. energy: 2.980 local terms energy: -105.959731 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -482.413601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.413601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.570674 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -131.129 Base-Backbone interact. energy: 3.566 local terms energy: -134.012683 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 2.157 (S_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: 253 Temperature: 0.900000 Total energy: -585.076539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254250 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.290279 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -573.513598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769918 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.003 local terms energy: -148.278704 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.170 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -566.578857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761219 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.000 local terms energy: -154.799347 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.112 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -547.906911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.906911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988629 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -150.690 Base-Backbone interact. energy: -1.763 local terms energy: -147.803659 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -535.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769385 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.342 local terms energy: -134.641588 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.789 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -521.404048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337382 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -138.300 Base-Backbone interact. energy: -1.576 local terms energy: -126.684373 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -517.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204060 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -144.983 Base-Backbone interact. energy: -1.042 local terms energy: -140.065071 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -36.008 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -491.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.683694 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -136.040 Base-Backbone interact. energy: 0.495 local terms energy: -128.605224 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -487.623966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937514 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -135.498 Base-Backbone interact. energy: 3.122 local terms energy: -126.432838 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -39.967 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -491.724786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.724786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786506 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -141.953 Base-Backbone interact. energy: 0.734 local terms energy: -127.676840 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -585.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930542 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.002 local terms energy: -164.112480 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -579.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221986 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.000 local terms energy: -163.553959 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -563.085919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221454 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.002 local terms energy: -152.271890 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.975 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -539.376059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999425 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -151.588 Base-Backbone interact. energy: 0.784 local terms energy: -146.233615 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -543.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533727 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -149.925 Base-Backbone interact. energy: -1.085 local terms energy: -147.511686 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -534.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.286079 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -148.492 Base-Backbone interact. energy: 0.792 local terms energy: -134.257093 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -518.900337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.548422 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -141.918 Base-Backbone interact. energy: -1.007 local terms energy: -136.260172 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -516.107295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.107295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.511388 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.704 local terms energy: -120.658083 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -37.539 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -511.161626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.161626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730509 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.980 local terms energy: -142.359598 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -487.743566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083933 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.004 local terms energy: -124.572948 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -587.998692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487282 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.249 local terms energy: -164.764856 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -52.785 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -588.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136033 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.089117 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.091 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -569.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318739 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.576 local terms energy: -161.543280 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -531.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579452 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.785 local terms energy: -132.628475 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -535.578470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.578470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347682 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -152.688 Base-Backbone interact. energy: 0.366 local terms energy: -126.451465 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -41.912 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -515.112592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930729 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -139.595 Base-Backbone interact. energy: -1.618 local terms energy: -140.264126 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -501.312554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167070 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -138.347 Base-Backbone interact. energy: 2.852 local terms energy: -126.766910 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -36.917 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -508.913745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.913745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504663 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.626 local terms energy: -129.654218 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -492.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717409 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.026 local terms energy: -114.991281 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -36.118 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -478.147397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.028873 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -127.106 Base-Backbone interact. energy: 0.023 local terms energy: -131.760769 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -593.234743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332761 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.156 local terms energy: -167.046984 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.940 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -582.131745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733578 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.093886 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.297 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -571.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727405 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.726659 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -532.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271638 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.363 local terms energy: -145.876006 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -535.499644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.412144 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -140.742 Base-Backbone interact. energy: 0.482 local terms energy: -148.802273 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.944800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.944800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231965 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.945 local terms energy: -144.435094 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -510.834424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.480950 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -138.658 Base-Backbone interact. energy: -1.520 local terms energy: -139.927333 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -498.052151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.052151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454317 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.453 local terms energy: -125.975660 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 2.402 (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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -492.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.535742 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -135.743 Base-Backbone interact. energy: 1.896 local terms energy: -126.826390 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -481.410812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648865 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -136.685 Base-Backbone interact. energy: 0.277 local terms energy: -120.817736 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -597.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664732 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.290 local terms energy: -169.710837 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.610 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -586.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450613 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.005 local terms energy: -161.502448 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -570.823491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266454 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.077 local terms energy: -156.158090 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.190 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -544.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448404 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.936 local terms energy: -146.136024 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -541.591769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355598 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -149.641 Base-Backbone interact. energy: -1.244 local terms energy: -146.964194 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -541.887364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.887364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644763 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -154.237 Base-Backbone interact. energy: 1.164 local terms energy: -143.963210 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -39.787 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -515.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.266481 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.887 local terms energy: -129.576656 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -35.436 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.673885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629555 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.420 local terms energy: -138.533666 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -503.977109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.977109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.545765 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -126.037 Base-Backbone interact. energy: 1.661 local terms energy: -138.502407 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -482.405020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941614 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -134.846 Base-Backbone interact. energy: 0.297 local terms energy: -129.425209 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 2.537 (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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -591.572730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959813 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -165.890 Base-Backbone interact. energy: 0.719 local terms energy: -167.917918 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -587.716461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175375 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.002 local terms energy: -164.156400 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -563.879420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751170 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.000 local terms energy: -157.010937 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.120 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -545.222075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609134 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -149.077 Base-Backbone interact. energy: 0.203 local terms energy: -140.667376 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.260 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -534.531827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.531827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867754 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -140.207 Base-Backbone interact. energy: 1.101 local terms energy: -151.208916 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -41.493 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -522.634813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989418 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -144.912 Base-Backbone interact. energy: -1.041 local terms energy: -128.755821 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -511.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601874 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.076 local terms energy: -135.024891 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -502.326110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299983 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.170 local terms energy: -123.001167 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -500.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992797 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.187 local terms energy: -138.262903 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -479.588779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218406 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.660 local terms energy: -123.000642 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -593.769928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907772 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.002 local terms energy: -163.593125 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -50.049 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.266700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514264 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.000 local terms energy: -168.583960 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -567.607503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889408 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.004 local terms energy: -149.423480 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -547.013626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383802 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.845 local terms energy: -136.139341 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -39.872 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -535.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952061 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -147.698 Base-Backbone interact. energy: 1.312 local terms energy: -138.762329 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -41.115 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -530.363314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179894 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -136.576 Base-Backbone interact. energy: -1.130 local terms energy: -147.645201 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -518.624980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695778 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -138.359 Base-Backbone interact. energy: -1.135 local terms energy: -136.834897 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -509.733481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.733481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087797 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -145.001 Base-Backbone interact. energy: 0.369 local terms energy: -136.268189 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -498.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.498867 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.407 local terms energy: -133.624538 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -455.626444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.626444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.682743 (E_RNA) where: Base-Base interactions energy: -335.769 where: short stacking energy: -133.603 Base-Backbone interact. energy: 1.551 local terms energy: -127.498919 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -587.515476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015063 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.002 local terms energy: -163.318091 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -582.498465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660130 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.366104 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.190 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -553.974932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468586 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.891 local terms energy: -153.433279 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -565.618268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931475 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.008 local terms energy: -145.382819 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -532.117506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715491 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -147.605 Base-Backbone interact. energy: 1.710 local terms energy: -138.743601 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -41.133 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -533.268103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.268103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.248823 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -144.117 Base-Backbone interact. energy: 3.808 local terms energy: -149.297965 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.129 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -519.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405206 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -140.246 Base-Backbone interact. energy: -1.441 local terms energy: -136.278087 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -39.318 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -489.419117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.347310 (E_RNA) where: Base-Base interactions energy: -358.781 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.956 local terms energy: -130.610150 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -501.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664080 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -138.619 Base-Backbone interact. energy: 0.465 local terms energy: -127.115850 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -473.127544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.127544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426876 (E_RNA) where: Base-Base interactions energy: -348.920 where: short stacking energy: -126.534 Base-Backbone interact. energy: 0.086 local terms energy: -129.593008 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 5.299 (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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -588.864103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170701 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.020 local terms energy: -165.452566 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -559.509052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230015 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.848 local terms energy: -153.777956 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -573.103128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368582 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.516826 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.704 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -553.373772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680658 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.051 local terms energy: -138.671483 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -563.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.819856 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.015 local terms energy: -157.037085 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -46.331 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -528.748550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.671550 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -140.735 Base-Backbone interact. energy: -1.227 local terms energy: -125.671027 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -39.723 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -523.481926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.396285 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.511 local terms energy: -139.591752 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -515.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834687 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -146.559 Base-Backbone interact. energy: 1.698 local terms energy: -134.208966 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -508.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611378 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.760 local terms energy: -137.051063 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -480.096132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.631952 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -136.065 Base-Backbone interact. energy: 0.385 local terms energy: -121.365722 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -39.792 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -574.799977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067263 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.912 local terms energy: -154.938810 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -580.385688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819445 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.374 local terms energy: -155.415066 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -546.746802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.056196 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -149.707 Base-Backbone interact. energy: 1.376 local terms energy: -143.695322 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.900 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -571.110995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225618 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.012 local terms energy: -152.141207 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -522.466606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053455 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -141.435 Base-Backbone interact. energy: -1.290 local terms energy: -132.150345 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.944 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -555.168072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.362964 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.005 local terms energy: -147.226678 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -505.233126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.233126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.194317 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -131.482 Base-Backbone interact. energy: -1.653 local terms energy: -139.809811 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -510.677489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626640 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -148.591 Base-Backbone interact. energy: 0.031 local terms energy: -128.017518 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -510.114317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701303 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -142.518 Base-Backbone interact. energy: -1.381 local terms energy: -142.164568 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -473.553703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.952813 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -132.706 Base-Backbone interact. energy: 0.260 local terms energy: -116.881240 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -572.852599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242518 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -155.142 Base-Backbone interact. energy: -1.448 local terms energy: -150.445144 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -578.678205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013486 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.218 local terms energy: -158.114219 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.181 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: 263 Temperature: 1.000000 Total energy: -536.739613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161117 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.644 local terms energy: -154.310116 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -562.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606919 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.000 local terms energy: -143.802275 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.286 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -541.154153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726790 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -144.101 Base-Backbone interact. energy: 1.698 local terms energy: -145.224613 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.824 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962551 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.538 local terms energy: -147.872284 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.677 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -511.111296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050521 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -145.178 Base-Backbone interact. energy: -1.520 local terms energy: -119.725558 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -522.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.247475 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.724 local terms energy: -145.774473 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -506.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.272286 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -143.868 Base-Backbone interact. energy: 2.656 local terms energy: -125.436682 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -42.954 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -479.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.840597 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.062 local terms energy: -119.809679 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -585.671019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761778 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.924910 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -48.260 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -562.139332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.778491 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -152.349 Base-Backbone interact. energy: 1.003 local terms energy: -142.704765 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -574.808316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283469 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.258 local terms energy: -154.594003 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -525.486540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721486 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -136.997 Base-Backbone interact. energy: 0.412 local terms energy: -150.454618 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.235 (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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -542.533937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.535144 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.005 local terms energy: -148.567210 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.343 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -521.912983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059580 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -143.708 Base-Backbone interact. energy: 0.557 local terms energy: -131.239563 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -523.444333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.444333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738497 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -146.481 Base-Backbone interact. energy: -1.692 local terms energy: -128.973180 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -497.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.997613 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.131 local terms energy: -121.355709 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -492.913009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.888077 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -131.936 Base-Backbone interact. energy: 1.750 local terms energy: -139.109618 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -473.083668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.083668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603918 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -121.909 Base-Backbone interact. energy: -1.076 local terms energy: -111.143047 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.603 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.667399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890113 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.291 local terms energy: -165.399832 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -570.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401845 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.033 local terms energy: -156.273667 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -581.663101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008423 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.011 local terms energy: -163.426279 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -552.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540994 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.126 local terms energy: -144.713252 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -536.915994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.070165 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.330 local terms energy: -142.789169 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -549.639352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486509 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -151.714 Base-Backbone interact. energy: -1.590 local terms energy: -148.833338 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -511.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645011 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.265 local terms energy: -136.246503 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -41.453 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -518.263409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.263409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.224556 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -140.484 Base-Backbone interact. energy: 1.657 local terms energy: -125.824042 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -39.037 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -483.076044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972783 (E_RNA) where: Base-Base interactions energy: -358.317 where: short stacking energy: -129.731 Base-Backbone interact. energy: 2.800 local terms energy: -128.455509 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -483.456583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.456583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.409271 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -135.428 Base-Backbone interact. energy: 0.270 local terms energy: -124.179965 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -35.451 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -584.592283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634090 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.894766 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -51.321 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -555.609967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877147 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.639 local terms energy: -145.643257 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -582.716796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393455 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.047 local terms energy: -163.549994 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.575 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -563.377841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719939 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.009 local terms energy: -150.896263 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -533.803271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.803271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125763 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -152.439 Base-Backbone interact. energy: -1.421 local terms energy: -139.038530 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -534.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.565772 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.405 local terms energy: -141.858124 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -37.864 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -517.149610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550446 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.161 local terms energy: -135.653848 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -517.641836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419900 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -146.718 Base-Backbone interact. energy: 0.131 local terms energy: -125.576239 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.937 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -502.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258304 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -135.516 Base-Backbone interact. energy: 1.258 local terms energy: -143.915072 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 7.529 (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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -487.480461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.480461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.154656 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -133.549 Base-Backbone interact. energy: 1.301 local terms energy: -120.740875 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.678 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724670 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.239 local terms energy: -168.623340 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -584.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853233 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -162.006205 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.411 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -552.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677647 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.317 local terms energy: -144.938675 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -555.413680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652141 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.003 local terms energy: -147.870185 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.412 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -531.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654199 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.620 local terms energy: -139.441103 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -512.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.155337 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -141.738 Base-Backbone interact. energy: 1.253 local terms energy: -132.638367 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -39.264 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -519.365014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814516 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -139.835 Base-Backbone interact. energy: 0.131 local terms energy: -135.713292 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -502.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.022151 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -130.442 Base-Backbone interact. energy: 1.275 local terms energy: -121.224412 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -37.825 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -512.701945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.701945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809959 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -132.217 Base-Backbone interact. energy: 0.042 local terms energy: -141.573620 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -489.369960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.805258 (E_RNA) where: Base-Base interactions energy: -383.448 where: short stacking energy: -136.271 Base-Backbone interact. energy: 1.202 local terms energy: -107.558345 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -36.708 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -590.669162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012807 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.914767 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.163 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -585.763119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184459 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.000 local terms energy: -171.082280 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -543.930880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814347 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -143.967 Base-Backbone interact. energy: -1.018 local terms energy: -149.615476 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -555.727283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148922 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.403 local terms energy: -147.759895 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.056 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -529.335826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194925 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -141.039 Base-Backbone interact. energy: -1.663 local terms energy: -140.683630 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -503.487493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787736 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -141.041 Base-Backbone interact. energy: 0.077 local terms energy: -134.128413 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.803 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -511.830617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743380 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -141.269 Base-Backbone interact. energy: 3.022 local terms energy: -132.729148 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -494.682558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.682558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783535 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.312 local terms energy: -128.805208 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -500.978540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.138470 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -135.699 Base-Backbone interact. energy: 3.319 local terms energy: -136.651296 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -41.523 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -487.673943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303427 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.076 local terms energy: -140.003794 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -590.956264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322915 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.019 local terms energy: -170.315018 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -555.864761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558013 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -152.482 Base-Backbone interact. energy: 0.448 local terms energy: -155.642796 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -578.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158998 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.165 local terms energy: -163.495575 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -535.628396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.628396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747021 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -145.587 Base-Backbone interact. energy: 0.987 local terms energy: -142.118780 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -560.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490659 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -152.164553 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -530.871836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430804 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -141.978 Base-Backbone interact. energy: 1.082 local terms energy: -139.389968 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -526.679491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.679491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.688118 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -146.379 Base-Backbone interact. energy: 0.277 local terms energy: -131.759714 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -39.407 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -499.409940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.409940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022305 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.215 local terms energy: -133.749517 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -499.117004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.117004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.095832 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -142.143 Base-Backbone interact. energy: 0.655 local terms energy: -126.775624 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -464.102641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.618320 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -129.862 Base-Backbone interact. energy: 2.299 local terms energy: -121.242485 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -598.678183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918041 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.001 local terms energy: -162.242721 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.314 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -563.280547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756560 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -151.406 Base-Backbone interact. energy: 0.545 local terms energy: -157.601170 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -585.802421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.403314 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -167.591217 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.093 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -543.827711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918127 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -145.322 Base-Backbone interact. energy: 1.631 local terms energy: -141.771260 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -517.559533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787491 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.652 local terms energy: -126.748496 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -538.874998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617727 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.002 local terms energy: -137.017374 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -510.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611969 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -144.304 Base-Backbone interact. energy: -1.048 local terms energy: -123.036336 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -499.722437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587268 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -133.894 Base-Backbone interact. energy: -1.645 local terms energy: -113.694921 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -475.392881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.392881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870378 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.037 local terms energy: -130.798478 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 3.477 (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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -490.274169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385223 (E_RNA) where: Base-Base interactions energy: -352.380 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.103 local terms energy: -139.902181 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.948085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082662 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.575 local terms energy: -163.572064 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.342 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: 271 Temperature: 0.950000 Total energy: -582.727285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149451 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.330 local terms energy: -172.963463 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.668 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -553.816891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.816891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535907 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -144.945 Base-Backbone interact. energy: 0.456 local terms energy: -154.769207 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -39.632 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -544.304297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557267 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -150.344 Base-Backbone interact. energy: 1.977 local terms energy: -141.752913 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -525.281141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.281141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.805554 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.715 local terms energy: -134.237271 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.299964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.299964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.479893 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.239 local terms energy: -135.374061 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -513.343165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.868497 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -133.946 Base-Backbone interact. energy: -1.070 local terms energy: -137.326175 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -499.079405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803412 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -134.493 Base-Backbone interact. energy: 0.165 local terms energy: -122.025866 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -481.170833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455877 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -130.817 Base-Backbone interact. energy: 1.811 local terms energy: -118.591180 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -474.510677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563805 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -131.081 Base-Backbone interact. energy: 0.519 local terms energy: -126.342701 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342037 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.002 local terms energy: -158.452492 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.867 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.764096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932907 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.042 local terms energy: -156.088113 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -548.070591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.255645 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.281 local terms energy: -134.885926 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -536.433447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807431 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -146.482 Base-Backbone interact. energy: 2.787 local terms energy: -147.694312 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -556.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211085 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.002 local terms energy: -144.858619 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.636 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -516.243286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.533009 (E_RNA) where: Base-Base interactions energy: -381.317 where: short stacking energy: -140.641 Base-Backbone interact. energy: 0.808 local terms energy: -138.024011 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 2.290 (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: 272 Temperature: 1.200000 Total energy: -509.820765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.820765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175078 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.924 local terms energy: -141.257745 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -494.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.926928 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -139.037 Base-Backbone interact. energy: 1.905 local terms energy: -124.279851 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -505.548552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761656 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -140.697 Base-Backbone interact. energy: 0.981 local terms energy: -127.058834 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -481.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.014518 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -129.245 Base-Backbone interact. energy: 1.027 local terms energy: -126.935750 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -584.992077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402491 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.002 local terms energy: -165.146483 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.651 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.254540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545148 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.694 local terms energy: -142.065994 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -577.914971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605148 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.307861 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -562.404667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899634 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.007 local terms energy: -153.883187 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.320 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -533.450680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.154321 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -141.633 Base-Backbone interact. energy: -1.146 local terms energy: -143.624705 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -516.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778056 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -140.512 Base-Backbone interact. energy: 1.646 local terms energy: -129.471228 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -493.478940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.478940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331370 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.812 local terms energy: -140.729009 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -515.988522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.330113 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.126 local terms energy: -133.739672 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -474.020347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.276555 (E_RNA) where: Base-Base interactions energy: -355.960 where: short stacking energy: -126.252 Base-Backbone interact. energy: 2.185 local terms energy: -120.501762 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -480.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638839 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.374 local terms energy: -120.198068 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -35.292 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -584.688243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896432 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.006 local terms energy: -167.705249 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -555.618918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705025 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -147.309 Base-Backbone interact. energy: -1.039 local terms energy: -154.148827 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -573.605762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796120 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.859396 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.905365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.428644 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.332 local terms energy: -150.898664 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -532.392721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.546937 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.344 local terms energy: -145.271886 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -537.248922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360715 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.195 local terms energy: -149.564248 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -520.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193070 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -142.461 Base-Backbone interact. energy: 0.807 local terms energy: -125.638014 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -38.880 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.185622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166384 (E_RNA) where: Base-Base interactions energy: -371.125 where: short stacking energy: -135.231 Base-Backbone interact. energy: -1.154 local terms energy: -146.887381 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -36.555 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -484.270758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.555150 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.308 local terms energy: -109.905283 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.563201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.853088 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -132.913 Base-Backbone interact. energy: 7.572 local terms energy: -128.567502 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.894 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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -593.008411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394195 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.122 local terms energy: -172.891483 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -581.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158075 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.046 local terms energy: -159.916497 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -555.000732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815241 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -144.095 Base-Backbone interact. energy: 0.180 local terms energy: -153.720276 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -43.319 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -571.948561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167795 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -154.910162 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.715 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -531.265257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717658 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.006 local terms energy: -134.389673 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -528.735919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006583 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -149.161 Base-Backbone interact. energy: -1.850 local terms energy: -136.399737 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 2.271 (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: 275 Temperature: 1.200000 Total energy: -518.645458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343642 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -139.436 Base-Backbone interact. energy: 1.584 local terms energy: -138.882968 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -502.761313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.761313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779183 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -141.567 Base-Backbone interact. energy: -0.570 local terms energy: -127.787491 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -493.774846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049465 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -130.920 Base-Backbone interact. energy: 1.204 local terms energy: -136.709631 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -473.742023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.389796 (E_RNA) where: Base-Base interactions energy: -354.244 where: short stacking energy: -131.147 Base-Backbone interact. energy: 0.991 local terms energy: -123.136215 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -582.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429045 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.006 local terms energy: -162.783803 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.192 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -572.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433181 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.068 local terms energy: -151.899049 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -562.463753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.463753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771390 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.720549 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.076 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.658122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841709 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -148.225 Base-Backbone interact. energy: 0.037 local terms energy: -142.179699 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -529.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993088 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -138.251 Base-Backbone interact. energy: 1.916 local terms energy: -140.970227 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.521 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -509.902954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.902954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362606 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -142.804 Base-Backbone interact. energy: 1.321 local terms energy: -133.138842 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.651 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -514.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345743 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -142.296 Base-Backbone interact. energy: 4.751 local terms energy: -120.005499 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.706079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.384172 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.129 local terms energy: -143.591742 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 1.678 (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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -499.661228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702997 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -140.323 Base-Backbone interact. energy: 3.620 local terms energy: -123.973214 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.042 (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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -467.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074549 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -128.786 Base-Backbone interact. energy: -1.312 local terms energy: -117.756854 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -591.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078823 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.000 local terms energy: -160.119645 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.047 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -582.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801929 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.142 local terms energy: -162.730071 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -564.881372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045849 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.001 local terms energy: -141.544707 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.772 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -550.368802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293249 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.709 local terms energy: -152.359536 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.924 (S_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: 277 Temperature: 1.100000 Total energy: -536.496508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.052456 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.779 local terms energy: -147.601613 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.242 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -518.707834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.707834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384599 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -133.930 Base-Backbone interact. energy: 1.481 local terms energy: -140.208171 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -516.336850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235156 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.299 local terms energy: -131.514319 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -37.708 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -485.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047985 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -136.256 Base-Backbone interact. energy: 0.438 local terms energy: -109.656333 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -34.537 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -502.214523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.214523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738563 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -134.972 Base-Backbone interact. energy: -1.028 local terms energy: -134.280959 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -463.050582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596418 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.428 local terms energy: -116.675503 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468287 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.044 local terms energy: -163.768188 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.963 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -585.414560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892778 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.003 local terms energy: -168.840691 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -577.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908571 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.002 local terms energy: -148.037669 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -50.369 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: 278 Temperature: 1.050000 Total energy: -550.884820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086045 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -144.457 Base-Backbone interact. energy: 0.434 local terms energy: -145.119780 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -533.038137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171609 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -146.830 Base-Backbone interact. energy: 0.150 local terms energy: -138.221366 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -40.813 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -518.285736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.285736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558656 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.807 local terms energy: -116.281068 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -37.472 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.462116 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.564 local terms energy: -141.571187 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -505.527324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.527324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402430 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -131.866 Base-Backbone interact. energy: -1.387 local terms energy: -137.353105 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -492.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600985 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -131.333 Base-Backbone interact. energy: 0.368 local terms energy: -144.930971 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -463.115634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.630659 (E_RNA) where: Base-Base interactions energy: -348.643 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.472 local terms energy: -115.566293 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -592.809031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067555 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -165.526733 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -587.435934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582541 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.005 local terms energy: -164.814515 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -579.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112451 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.044 local terms energy: -158.244005 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.896 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -554.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670951 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -146.234 Base-Backbone interact. energy: -1.781 local terms energy: -149.327177 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.086 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -551.082001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537584 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.187 local terms energy: -153.805239 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -41.474 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: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -521.498185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.863317 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -139.461 Base-Backbone interact. energy: -1.390 local terms energy: -142.965297 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -35.831 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -530.845372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.424220 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -137.679 Base-Backbone interact. energy: 2.044 local terms energy: -150.142833 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -518.087684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557891 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -143.652 Base-Backbone interact. energy: 2.139 local terms energy: -134.410981 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -493.879539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.879539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448879 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -136.384 Base-Backbone interact. energy: -1.070 local terms energy: -125.828286 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -468.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079391 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.166 local terms energy: -121.793064 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -590.204802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501305 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.003 local terms energy: -162.550228 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -581.580320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915053 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.004 local terms energy: -158.960360 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.124 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -574.435996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976442 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -156.364716 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -541.445499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020687 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.416 local terms energy: -146.459129 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -41.666 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -545.779874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998842 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.402 local terms energy: -146.191316 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -528.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.885819 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.369 local terms energy: -133.334565 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -523.893779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.893779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.739410 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -140.164 Base-Backbone interact. energy: 1.648 local terms energy: -136.631926 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.283 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -488.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197396 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -133.001 Base-Backbone interact. energy: 2.954 local terms energy: -122.740351 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -39.764 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -487.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740578 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -135.377 Base-Backbone interact. energy: 2.163 local terms energy: -126.447275 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -485.230108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.230108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232263 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -130.764 Base-Backbone interact. energy: 1.728 local terms energy: -134.694746 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -589.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437767 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.003 local terms energy: -164.137090 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -580.563174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979668 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.001 local terms energy: -165.167451 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.201 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -574.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064826 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.003 local terms energy: -155.857455 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -540.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590851 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -147.778 Base-Backbone interact. energy: 2.095 local terms energy: -144.911478 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -532.980545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975120 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -145.085 Base-Backbone interact. energy: 2.641 local terms energy: -150.276395 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -522.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354000 (E_RNA) where: Base-Base interactions energy: -383.439 where: short stacking energy: -137.425 Base-Backbone interact. energy: 4.420 local terms energy: -145.334220 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -42.933 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -516.069463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.131715 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.767 local terms energy: -133.893920 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.523692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.432635 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -128.202 Base-Backbone interact. energy: 2.556 local terms energy: -136.805548 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -37.474 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -472.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.155571 (E_RNA) where: Base-Base interactions energy: -355.490 where: short stacking energy: -136.316 Base-Backbone interact. energy: 1.818 local terms energy: -120.483436 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.448 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -473.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.114350 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.650 local terms energy: -119.235338 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -590.412277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875630 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.042 local terms energy: -160.626975 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.037 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -584.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085927 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.902992 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -572.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639232 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.008 local terms energy: -159.414109 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -543.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787548 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -148.946 Base-Backbone interact. energy: 1.100 local terms energy: -149.188182 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -527.963968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603094 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.228 local terms energy: -136.568710 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.160 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -516.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483288 (E_RNA) where: Base-Base interactions energy: -378.043 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.806 local terms energy: -138.763658 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -513.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108568 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.696 local terms energy: -134.821711 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -37.094 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -531.082408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626316 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.626 local terms energy: -139.330808 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -477.417393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.356736 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -132.367 Base-Backbone interact. energy: -2.241 local terms energy: -113.932588 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -471.229694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.206582 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -130.554 Base-Backbone interact. energy: 0.950 local terms energy: -110.911457 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -584.691545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810993 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -160.947162 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -579.227236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.691864 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.101 local terms energy: -161.402269 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.219411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609615 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.002 local terms energy: -162.043278 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.043 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -542.919977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361298 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.696 local terms energy: -149.216535 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -42.418 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -535.127731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006120 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.757 local terms energy: -142.302982 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -538.881233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104631 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -150.402 Base-Backbone interact. energy: 2.483 local terms energy: -142.205660 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -517.410650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840999 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -131.734 Base-Backbone interact. energy: 2.842 local terms energy: -139.930467 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -508.661119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721252 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.322 local terms energy: -128.582344 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -505.396895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.272617 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -133.197 Base-Backbone interact. energy: -2.176 local terms energy: -140.353908 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -474.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154606 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -130.890 Base-Backbone interact. energy: -1.182 local terms energy: -129.347026 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.117 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -587.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709067 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.001 local terms energy: -165.080209 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -583.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710450 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.003 local terms energy: -156.215907 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -48.008 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -574.068605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212493 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.002 local terms energy: -154.735694 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -534.636713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890902 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -141.290 Base-Backbone interact. energy: -2.252 local terms energy: -149.517411 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -529.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295798 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.095 local terms energy: -142.444908 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -527.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672110 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.486 local terms energy: -138.444434 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -519.217708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863131 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -134.247 Base-Backbone interact. energy: 1.850 local terms energy: -144.036140 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -515.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279315 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.957 local terms energy: -140.919332 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -488.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.958257 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.461 local terms energy: -112.016375 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -455.687372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857226 (E_RNA) where: Base-Base interactions energy: -332.438 where: short stacking energy: -118.313 Base-Backbone interact. energy: 0.580 local terms energy: -127.999143 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -586.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968666 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.001 local terms energy: -162.323515 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.407 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -581.425538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918243 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.632 local terms energy: -163.531546 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -570.090145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318785 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.004 local terms energy: -153.932707 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.067 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -538.131042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478952 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -148.238 Base-Backbone interact. energy: -1.068 local terms energy: -145.167956 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -527.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932208 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.368 local terms energy: -142.879491 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -536.881472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206353 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.462 local terms energy: -129.383232 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -519.169689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155427 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -145.397 Base-Backbone interact. energy: 1.154 local terms energy: -140.129120 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -494.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.522657 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.632 local terms energy: -130.302047 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -489.630608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.630608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.399804 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -133.705 Base-Backbone interact. energy: 3.562 local terms energy: -127.194688 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -466.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.682179 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -134.035 Base-Backbone interact. energy: 0.725 local terms energy: -114.615819 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -589.826385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060300 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.002 local terms energy: -161.713531 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -49.516 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -583.239083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.001382 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.640128 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.318 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -563.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821091 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -155.626 Base-Backbone interact. energy: 0.274 local terms energy: -154.170836 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -537.371479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.981701 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.843 local terms energy: -149.582319 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -535.482638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971717 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.855 local terms energy: -133.213768 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -41.619 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -528.514120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064214 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.696 local terms energy: -150.925526 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -518.382675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141677 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.658 local terms energy: -145.806418 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -486.548807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254083 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -133.910 Base-Backbone interact. energy: -1.110 local terms energy: -123.984415 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -478.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688883 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.726 local terms energy: -127.171789 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 3.109 (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: 286 Temperature: 1.350000 Total energy: -488.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912390 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.865 local terms energy: -123.476122 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -587.228009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364425 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.577 local terms energy: -156.205897 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -579.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848934 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.022 local terms energy: -157.347027 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -579.109738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742091 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.042 local terms energy: -163.196412 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -552.014851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860729 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.219 local terms energy: -143.833416 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -525.303557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309568 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.597 local terms energy: -140.726951 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -520.679688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592116 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -138.104 Base-Backbone interact. energy: 1.332 local terms energy: -137.593328 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -527.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469127 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -149.541 Base-Backbone interact. energy: 5.703 local terms energy: -123.601887 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -495.556635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491762 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -135.783 Base-Backbone interact. energy: 1.051 local terms energy: -126.870190 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.714 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -504.680202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770726 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.432 local terms energy: -142.605139 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.882 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -480.923852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.923852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.162793 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.756 local terms energy: -133.790663 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -582.340362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578760 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.728502 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -575.661127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320172 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.043 local terms energy: -159.103049 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -580.816591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732982 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.042 local terms energy: -164.758945 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.041 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -555.361257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012457 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -152.146 Base-Backbone interact. energy: -1.275 local terms energy: -153.045365 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -538.322664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.868736 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.941 local terms energy: -145.909086 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -515.549069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274734 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.302 local terms energy: -132.963865 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -511.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449837 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -140.794 Base-Backbone interact. energy: 0.216 local terms energy: -139.991260 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -42.111 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -511.551105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.551105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088629 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.471 local terms energy: -123.871699 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -499.029848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.029848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.038212 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.301 local terms energy: -121.784358 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -39.161 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -484.185933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901280 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -132.442 Base-Backbone interact. energy: 0.039 local terms energy: -131.754402 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -590.681213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.681213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807699 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.004362 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -583.725107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036736 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.896395 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -52.078 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -570.775751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007360 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.017 local terms energy: -149.858213 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -542.359337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153644 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -145.764 Base-Backbone interact. energy: 4.898 local terms energy: -147.892839 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -36.661 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -536.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509956 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -143.124 Base-Backbone interact. energy: 0.336 local terms energy: -136.109054 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -530.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253970 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.708 local terms energy: -130.995856 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -501.524428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201963 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.507 local terms energy: -129.465136 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -509.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.607697 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -141.251 Base-Backbone interact. energy: 4.098 local terms energy: -130.668700 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -500.748515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.748515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.258336 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -142.241 Base-Backbone interact. energy: 0.234 local terms energy: -126.047837 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -482.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.016211 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -129.403 Base-Backbone interact. energy: 2.270 local terms energy: -118.286359 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.268 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -591.118735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.428506 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.004 local terms energy: -169.464776 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -52.528 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -581.155964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226697 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.175334 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -566.271155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810060 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.011 local terms energy: -150.740026 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -554.867410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269521 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.286 local terms energy: -150.261568 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -40.472 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -530.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.846697 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.578 local terms energy: -131.180171 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.168 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -526.555569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194568 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -146.948 Base-Backbone interact. energy: 2.378 local terms energy: -130.346180 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -531.197049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.197049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898809 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.175 local terms energy: -136.476938 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -35.812 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -490.011141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.983988 (E_RNA) where: Base-Base interactions energy: -351.269 where: short stacking energy: -130.392 Base-Backbone interact. energy: 1.135 local terms energy: -141.850079 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -504.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464691 (E_RNA) where: Base-Base interactions energy: -362.349 where: short stacking energy: -128.268 Base-Backbone interact. energy: 0.495 local terms energy: -143.610626 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -476.847346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.114864 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.796 local terms energy: -126.229052 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -595.705047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166916 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.020 local terms energy: -166.303968 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -578.460186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087938 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.091 local terms energy: -166.574314 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -573.235556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410915 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.000 local terms energy: -153.805639 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -542.628482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023685 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.938 local terms energy: -143.546829 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -534.958675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873603 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -147.529 Base-Backbone interact. energy: 0.771 local terms energy: -151.734423 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 1.915 (S_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: 291 Temperature: 1.150000 Total energy: -507.917524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.917524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433081 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -137.156 Base-Backbone interact. energy: -1.031 local terms energy: -131.251068 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -513.115957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.974019 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -130.055 Base-Backbone interact. energy: 2.087 local terms energy: -130.215283 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -509.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.752425 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -138.085 Base-Backbone interact. energy: 0.266 local terms energy: -125.631212 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -482.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.281023 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -132.243 Base-Backbone interact. energy: 0.672 local terms energy: -127.151437 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 3.198 (S_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: -481.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602457 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.250 local terms energy: -118.191247 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -596.206383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434217 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.000 local terms energy: -172.054057 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.462 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -584.975596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069852 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.023 local terms energy: -160.915736 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -557.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498198 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.915 local terms energy: -143.741811 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.512173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791164 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.029 local terms energy: -153.404189 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -516.770601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272723 (E_RNA) where: Base-Base interactions energy: -382.792 where: short stacking energy: -134.841 Base-Backbone interact. energy: 0.758 local terms energy: -135.238453 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -36.306 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: 292 Temperature: 1.150000 Total energy: -514.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308443 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.545 local terms energy: -141.738762 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -40.251 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -520.292796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751323 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -146.314 Base-Backbone interact. energy: 0.021 local terms energy: -128.233262 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.995 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -503.651764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302875 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -140.294 Base-Backbone interact. energy: 0.199 local terms energy: -124.397756 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -499.883503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710870 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -144.227 Base-Backbone interact. energy: 1.210 local terms energy: -130.555048 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.448164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.448164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117293 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -135.539 Base-Backbone interact. energy: 2.856 local terms energy: -115.143203 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -37.335 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -588.352647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621289 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.002 local terms energy: -158.439451 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -575.200017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982438 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -159.616 Base-Backbone interact. energy: 0.418 local terms energy: -158.831513 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.011 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -551.513954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112495 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.131 local terms energy: -150.270663 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -569.416882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642909 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -153.301078 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -528.721750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.721750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084935 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.206 local terms energy: -123.136143 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -531.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770755 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -147.136 Base-Backbone interact. energy: 0.248 local terms energy: -138.199683 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -41.249 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: 293 Temperature: 1.200000 Total energy: -511.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974405 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -134.210 Base-Backbone interact. energy: 1.870 local terms energy: -142.579809 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -493.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.209184 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -139.050 Base-Backbone interact. energy: 1.494 local terms energy: -125.831927 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -505.011775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530147 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.667 local terms energy: -129.413860 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -493.401792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896176 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.696 local terms energy: -110.218225 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -37.318 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -593.422122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514585 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.071 local terms energy: -166.227162 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970340 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.360 local terms energy: -160.499681 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514398 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.694708 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -547.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748737 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -146.827 Base-Backbone interact. energy: 1.713 local terms energy: -139.782282 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -528.627483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167917 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -148.907 Base-Backbone interact. energy: 2.272 local terms energy: -132.204776 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -537.078472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074556 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -147.719 Base-Backbone interact. energy: -1.690 local terms energy: -140.126919 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.301 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -529.273431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014199 (E_RNA) where: Base-Base interactions energy: -389.635 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.528 local terms energy: -139.851406 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -496.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891264 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -132.025 Base-Backbone interact. energy: 2.934 local terms energy: -132.959806 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.337 (S_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: -504.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.647250 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.374 local terms energy: -139.603631 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 2.076 (S_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: 294 Temperature: 1.350000 Total energy: -480.174533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.155528 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.062 local terms energy: -121.534724 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -593.130453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304639 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.045 local terms energy: -162.660429 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -50.359 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -584.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865988 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.350671 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -578.165314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481489 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.004 local terms energy: -148.389258 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -543.653678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404583 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -148.102 Base-Backbone interact. energy: 0.231 local terms energy: -146.118556 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -38.309 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.490160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.555330 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -143.862 Base-Backbone interact. energy: -1.251 local terms energy: -144.436277 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -543.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831836 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -150.786 Base-Backbone interact. energy: -1.799 local terms energy: -149.889225 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.883 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -491.989680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853018 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.794 local terms energy: -118.468689 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -516.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821522 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -147.453 Base-Backbone interact. energy: 3.315 local terms energy: -138.022649 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -39.704 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -494.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081222 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.241 local terms energy: -123.728458 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -506.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458231 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -141.785 Base-Backbone interact. energy: 0.216 local terms energy: -133.814224 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -601.658249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714690 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.002 local terms energy: -171.158550 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.731128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071316 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.553 local terms energy: -162.063602 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.619 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -572.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126845 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.000 local terms energy: -156.907862 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.132 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -539.490632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.859277 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.130 local terms energy: -139.676937 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -39.230 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -534.536672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.536672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368812 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.223 local terms energy: -138.589342 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -532.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348384 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -143.500 Base-Backbone interact. energy: -1.439 local terms energy: -132.082521 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -526.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844193 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -147.022 Base-Backbone interact. energy: 0.993 local terms energy: -144.803055 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -42.202 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -513.830355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121895 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -145.265 Base-Backbone interact. energy: 0.046 local terms energy: -140.010705 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -41.622 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -506.346736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.346736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816819 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.468 local terms energy: -120.841053 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -500.104800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933704 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.576 local terms energy: -122.075894 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -589.112102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270155 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -168.939227 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -581.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367258 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.005 local terms energy: -153.180456 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.824641 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.343519 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -542.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830755 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -142.869 Base-Backbone interact. energy: 1.104 local terms energy: -147.894220 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -534.683609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937709 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.466 local terms energy: -139.721893 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.911564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538239 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -149.028 Base-Backbone interact. energy: 0.668 local terms energy: -132.350306 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -518.679909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541246 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.084 local terms energy: -145.207877 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -38.342 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -509.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.900718 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.869 local terms energy: -143.739390 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -487.137531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.137531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309888 (E_RNA) where: Base-Base interactions energy: -356.018 where: short stacking energy: -134.322 Base-Backbone interact. energy: 0.692 local terms energy: -134.641140 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -483.822010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.685673 (E_RNA) where: Base-Base interactions energy: -344.707 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.672 local terms energy: -140.307395 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 1.864 (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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -587.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778028 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.014 local terms energy: -166.642521 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.592 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -568.591608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848005 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.003 local terms energy: -150.288161 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.031 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -575.401542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630972 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.010 local terms energy: -149.128009 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.035 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: 298 Temperature: 1.050000 Total energy: -546.704174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583671 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -149.704 Base-Backbone interact. energy: -1.016 local terms energy: -148.954252 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -529.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650514 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -142.090 Base-Backbone interact. energy: -1.650 local terms energy: -120.544425 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.770 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -536.759684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308062 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -147.272 Base-Backbone interact. energy: 0.159 local terms energy: -143.317706 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -532.483787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561496 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.397 local terms energy: -148.221212 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -42.750 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -505.363635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.363635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.231312 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -140.812 Base-Backbone interact. energy: 2.820 local terms energy: -122.308029 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -496.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.889503 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.217 local terms energy: -133.114147 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.667 (S_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: 298 Temperature: 1.350000 Total energy: -504.773042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411104 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.590 local terms energy: -136.201167 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -40.327 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -588.729427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858541 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.042 local terms energy: -162.258316 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -570.954693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128255 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.005 local terms energy: -158.303539 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -575.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581911 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.010 local terms energy: -159.212147 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -549.831907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381832 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.870 local terms energy: -137.471820 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.372 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -538.495971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448521 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.412 local terms energy: -142.648907 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -41.088 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -529.427575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.427575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388210 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -145.373 Base-Backbone interact. energy: -1.173 local terms energy: -142.286464 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -514.451718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641266 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.497 local terms energy: -129.003722 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -514.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905674 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.515 local terms energy: -131.082866 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -504.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677327 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -128.801 Base-Backbone interact. energy: 0.348 local terms energy: -138.270227 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -489.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042915 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.820 local terms energy: -124.247698 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -582.031658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282655 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.002 local terms energy: -158.023770 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -585.768808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882440 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.001 local terms energy: -161.719343 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -568.522684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668258 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.022 local terms energy: -152.171040 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -544.502359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281910 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.521 local terms energy: -141.402138 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -523.461280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773078 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.166 local terms energy: -128.963041 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.035 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: 300 Temperature: 1.150000 Total energy: -531.561337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538355 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -145.151 Base-Backbone interact. energy: 0.546 local terms energy: -141.575488 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.245 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -507.476153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245704 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -139.472 Base-Backbone interact. energy: -2.351 local terms energy: -120.171454 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -493.094929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.094929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661918 (E_RNA) where: Base-Base interactions energy: -356.490 where: short stacking energy: -136.079 Base-Backbone interact. energy: -2.889 local terms energy: -137.534813 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -498.288778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750929 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -129.777 Base-Backbone interact. energy: 0.081 local terms energy: -134.165172 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -485.019133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848231 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -139.997 Base-Backbone interact. energy: 0.126 local terms energy: -113.748884 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -577.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358299 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.432 local terms energy: -159.777830 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.195 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -574.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254322 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.046 local terms energy: -155.153878 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -576.155300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768399 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.003 local terms energy: -158.369065 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -535.682921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777622 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -144.061 Base-Backbone interact. energy: -1.492 local terms energy: -132.622773 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -527.720845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379825 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -146.842 Base-Backbone interact. energy: 2.289 local terms energy: -135.222027 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -519.493146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254491 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -141.196 Base-Backbone interact. energy: -1.828 local terms energy: -131.466351 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -518.865541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442497 (E_RNA) where: Base-Base interactions energy: -394.103 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.162 local terms energy: -125.177207 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -512.684614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.684614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850651 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.365 local terms energy: -136.324109 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -500.839380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608510 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -144.365 Base-Backbone interact. energy: 0.798 local terms energy: -117.675874 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -492.549420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973774 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.529 local terms energy: -131.295623 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -585.536328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798248 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.007 local terms energy: -167.678163 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -576.529646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927043 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -152.360330 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.180 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -574.018511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356185 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.005 local terms energy: -157.907517 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -52.642 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: 302 Temperature: 1.050000 Total energy: -543.447900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796812 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.369 local terms energy: -151.260354 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -536.051790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.051790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243560 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.696 local terms energy: -140.477618 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -40.977 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -510.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421967 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -133.188 Base-Backbone interact. energy: 0.178 local terms energy: -131.855760 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -522.177378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877394 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -144.005 Base-Backbone interact. energy: 2.121 local terms energy: -133.506676 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -504.117041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.117041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622720 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.055 local terms energy: -127.178847 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -37.964 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -507.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376800 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -134.470 Base-Backbone interact. energy: -1.492 local terms energy: -134.024774 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -36.082 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -491.730109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.730109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682831 (E_RNA) where: Base-Base interactions energy: -357.671 where: short stacking energy: -135.227 Base-Backbone interact. energy: -1.169 local terms energy: -134.842958 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -37.718 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -592.901053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330341 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -165.381 Base-Backbone interact. energy: 0.503 local terms energy: -165.472553 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.019 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -581.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176111 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.644161 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -572.016491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259694 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.017 local terms energy: -148.089671 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.297 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -545.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899733 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -146.525 Base-Backbone interact. energy: -2.085 local terms energy: -145.149396 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -531.975702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740003 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.447 local terms energy: -144.415141 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -532.934635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.529994 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -149.917 Base-Backbone interact. energy: 0.067 local terms energy: -136.654393 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -503.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.099225 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -139.412 Base-Backbone interact. energy: 1.123 local terms energy: -133.408819 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -510.662904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447363 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.224 local terms energy: -137.639087 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -499.731973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398310 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -139.151 Base-Backbone interact. energy: 1.537 local terms energy: -126.896506 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.956 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -486.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399922 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -126.137 Base-Backbone interact. energy: 2.546 local terms energy: -133.294883 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -588.644097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751300 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.006 local terms energy: -169.918881 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -574.063801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283961 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.002 local terms energy: -154.651716 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -572.365010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822535 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.240 local terms energy: -156.576310 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -544.034337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875118 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -147.073 Base-Backbone interact. energy: 1.968 local terms energy: -146.900615 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.600 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -531.891488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991010 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -140.605 Base-Backbone interact. energy: 1.553 local terms energy: -144.946885 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -528.863818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.156244 (E_RNA) where: Base-Base interactions energy: -386.398 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.208 local terms energy: -142.549639 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -40.081 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: 304 Temperature: 1.200000 Total energy: -528.968296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.968296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917350 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.778 local terms energy: -146.753472 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.482412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.482412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463118 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.423 local terms energy: -135.462442 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.764 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.833573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216539 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -132.405 Base-Backbone interact. energy: 0.917 local terms energy: -134.443474 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 3.383 (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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -496.965700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.786351 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -136.690 Base-Backbone interact. energy: 3.589 local terms energy: -128.423713 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -587.591544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700833 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.009 local terms energy: -169.183128 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -578.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845273 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.003 local terms energy: -152.225025 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -570.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252985 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.007 local terms energy: -146.754080 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -545.769020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966256 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -154.265 Base-Backbone interact. energy: 2.420 local terms energy: -141.187137 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -543.729458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114528 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -150.667 Base-Backbone interact. energy: 1.292 local terms energy: -137.624695 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -38.480 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -527.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.137844 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.884 local terms energy: -142.966034 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -498.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991057 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.398 local terms energy: -126.604879 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -502.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.871613 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -136.981 Base-Backbone interact. energy: 1.303 local terms energy: -127.925361 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.476 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -485.468816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.468816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002639 (E_RNA) where: Base-Base interactions energy: -345.387 where: short stacking energy: -133.548 Base-Backbone interact. energy: 1.382 local terms energy: -142.998173 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -35.583 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -496.494531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453590 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.379 local terms energy: -127.809180 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -587.879754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049290 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.985538 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -579.316788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591827 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.004 local terms energy: -158.714905 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -48.181 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -564.714818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893175 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.005 local terms energy: -144.859306 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -545.001071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407911 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.267 local terms energy: -141.060018 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -542.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657898 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -142.340 Base-Backbone interact. energy: 2.286 local terms energy: -159.720660 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 1.513 (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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -537.060772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912512 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -139.219 Base-Backbone interact. energy: 1.576 local terms energy: -149.073459 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -518.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.325870 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -141.918 Base-Backbone interact. energy: -1.269 local terms energy: -137.229512 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -494.429206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183233 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -132.437 Base-Backbone interact. energy: 0.414 local terms energy: -121.693366 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -39.264 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -509.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901805 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -144.156 Base-Backbone interact. energy: 1.370 local terms energy: -132.602615 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -478.065631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.333413 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -136.763 Base-Backbone interact. energy: -1.486 local terms energy: -123.015644 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.286 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -582.088427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579647 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.324 local terms energy: -164.704400 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -50.672 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -570.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620208 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.046 local terms energy: -145.941266 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -570.187314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.187314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325125 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.002 local terms energy: -151.650517 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -541.005097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782670 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -150.208 Base-Backbone interact. energy: 3.254 local terms energy: -141.258414 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -40.791 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -530.845680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976079 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.542 local terms energy: -147.956915 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.120 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622384 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -141.897 Base-Backbone interact. energy: 4.541 local terms energy: -144.696528 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.399 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -509.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046255 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -139.439 Base-Backbone interact. energy: -1.134 local terms energy: -126.693252 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.506 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -504.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015447 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -138.690 Base-Backbone interact. energy: 2.519 local terms energy: -131.146727 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -38.524 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -499.123778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.150515 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -135.725 Base-Backbone interact. energy: 0.385 local terms energy: -132.733728 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -497.632982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550395 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -141.807 Base-Backbone interact. energy: -1.385 local terms energy: -115.891898 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -584.926150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024722 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.009 local terms energy: -160.384391 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -575.068979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613062 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.323 local terms energy: -157.688184 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.209 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -578.215923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520988 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.004 local terms energy: -158.683517 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -548.832787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266145 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -151.875 Base-Backbone interact. energy: 1.394 local terms energy: -149.220521 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.040 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -530.956246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.956246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199720 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -152.457 Base-Backbone interact. energy: 0.895 local terms energy: -136.170601 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -516.039322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369112 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.674 local terms energy: -143.013060 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -514.637331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.637331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057563 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -141.128 Base-Backbone interact. energy: 1.904 local terms energy: -133.461599 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -512.507091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.204823 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.205 local terms energy: -117.022045 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -514.978948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.612369 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.990 local terms energy: -129.932333 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -491.122988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892719 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -138.656 Base-Backbone interact. energy: 1.906 local terms energy: -126.573270 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -36.976 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -586.300515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954563 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.006 local terms energy: -159.580426 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -581.585370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969234 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.001 local terms energy: -164.463423 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.972 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -575.079579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119937 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.006 local terms energy: -152.500517 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.294 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -548.938104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342671 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.975 local terms energy: -149.402723 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -40.273 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -531.013081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167172 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -143.836 Base-Backbone interact. energy: -1.446 local terms energy: -145.043878 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -525.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704879 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -145.498 Base-Backbone interact. energy: 0.081 local terms energy: -129.190662 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -510.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.326827 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -143.538 Base-Backbone interact. energy: -1.240 local terms energy: -126.100580 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -506.471112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.471112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.269965 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -139.074 Base-Backbone interact. energy: -2.248 local terms energy: -127.842202 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -497.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593491 (E_RNA) where: Base-Base interactions energy: -369.079 where: short stacking energy: -142.366 Base-Backbone interact. energy: 3.824 local terms energy: -135.145733 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -486.381542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.276960 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -124.408 Base-Backbone interact. energy: 3.813 local terms energy: -138.827461 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -41.585 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -589.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299449 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -166.253626 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -582.183083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772282 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.005 local terms energy: -166.353767 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -587.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375613 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.000 local terms energy: -165.392570 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.672 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -548.146569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033503 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -138.443 Base-Backbone interact. energy: -3.365 local terms energy: -159.613866 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -42.524 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -530.894523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.894523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777119 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.010 local terms energy: -144.717632 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 1.883 (S_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: 310 Temperature: 1.150000 Total energy: -528.025870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973331 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -143.662 Base-Backbone interact. energy: 1.340 local terms energy: -143.989244 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -525.147134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.147134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.525566 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.794 local terms energy: -137.355412 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.859457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.859457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691395 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.141 local terms energy: -140.697145 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -505.763662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934584 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.413 local terms energy: -134.754820 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -484.839812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.839812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449557 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -133.217 Base-Backbone interact. energy: 0.701 local terms energy: -128.092727 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.298147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374719 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.007 local terms energy: -158.583822 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.354 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.254845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645843 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.007 local terms energy: -166.208256 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -586.629658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711091 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -165.477623 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -550.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538423 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -143.862 Base-Backbone interact. energy: 0.192 local terms energy: -147.003894 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -531.926834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691534 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -145.258 Base-Backbone interact. energy: -1.118 local terms energy: -143.724968 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -538.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830741 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.740 local terms energy: -141.044924 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -533.421727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.421727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.741444 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -142.365 Base-Backbone interact. energy: 0.193 local terms energy: -140.638297 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -507.102424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.102424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593501 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -138.329 Base-Backbone interact. energy: 0.498 local terms energy: -138.217929 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -42.982 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -506.300730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785892 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.505 local terms energy: -122.429784 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.450 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -488.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.578527 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -129.928 Base-Backbone interact. energy: -2.862 local terms energy: -124.193879 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -593.064825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448377 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -162.489407 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -52.519 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -584.269295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297657 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.000 local terms energy: -164.145689 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -577.546234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972494 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -162.957221 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -541.032035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344384 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -150.949 Base-Backbone interact. energy: 4.099 local terms energy: -144.459252 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -531.296842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088594 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -142.156 Base-Backbone interact. energy: 1.540 local terms energy: -145.700426 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.903 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -522.495051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079220 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.472 local terms energy: -146.754120 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -38.023 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -529.738822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.738822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.612484 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.519 local terms energy: -138.640355 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -510.350211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.350211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790789 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.606 local terms energy: -139.842354 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -483.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.865305 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -135.262 Base-Backbone interact. energy: -3.164 local terms energy: -131.643294 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -505.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709635 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -135.441 Base-Backbone interact. energy: 2.894 local terms energy: -124.187501 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -590.883568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925776 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.001 local terms energy: -169.979151 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.860 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.959134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218698 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.003 local terms energy: -157.940544 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -580.864199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991643 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -163.147 Base-Backbone interact. energy: 1.525 local terms energy: -159.285430 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.416 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -542.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019532 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.932 local terms energy: -144.653660 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -41.636 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -532.241363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.241363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996928 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.274 local terms energy: -141.784332 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -42.898 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -527.524171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452966 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -144.994 Base-Backbone interact. energy: 4.378 local terms energy: -147.397907 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -40.421 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -509.240534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023086 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.802 local terms energy: -128.468547 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -38.138 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -478.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854387 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -121.046 Base-Backbone interact. energy: 0.791 local terms energy: -123.701691 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -505.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237955 (E_RNA) where: Base-Base interactions energy: -360.641 where: short stacking energy: -127.738 Base-Backbone interact. energy: -1.275 local terms energy: -146.322287 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -492.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843707 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -135.576 Base-Backbone interact. energy: 0.352 local terms energy: -112.474083 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -36.600 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -595.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319223 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -167.076257 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -582.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876286 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -162.498811 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -585.848443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.477860 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.290 local terms energy: -167.966824 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522689 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -145.707 Base-Backbone interact. energy: 0.692 local terms energy: -153.854343 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -527.866511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561380 (E_RNA) where: Base-Base interactions energy: -382.460 where: short stacking energy: -142.143 Base-Backbone interact. energy: 0.519 local terms energy: -146.620511 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -518.158484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505213 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -135.709 Base-Backbone interact. energy: 1.807 local terms energy: -130.276988 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -507.679059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.679059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.755136 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -129.844 Base-Backbone interact. energy: 0.610 local terms energy: -137.878395 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.076 (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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -497.057823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.057823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421507 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -134.225 Base-Backbone interact. energy: 8.423 local terms energy: -126.308022 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.944742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919678 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.010 local terms energy: -127.567600 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -486.415179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303169 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -134.491 Base-Backbone interact. energy: -0.376 local terms energy: -113.178303 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -590.105791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569971 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.123 local terms energy: -165.838309 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -582.483800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580304 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.021 local terms energy: -167.419930 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -573.150541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611781 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.123 local terms energy: -159.129584 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.945 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -541.804640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.804640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766802 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -146.238 Base-Backbone interact. energy: -1.414 local terms energy: -152.196691 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -540.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504849 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -143.724 Base-Backbone interact. energy: 2.044 local terms energy: -146.913628 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.788 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -525.468911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.383198 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -144.346 Base-Backbone interact. energy: 1.268 local terms energy: -139.363147 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -37.267 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -538.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829892 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.520 local terms energy: -141.975364 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -39.888 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -512.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.793762 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.061 local terms energy: -131.076942 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -480.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909010 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -124.769 Base-Backbone interact. energy: 0.432 local terms energy: -123.753250 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -477.782232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.782232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187281 (E_RNA) where: Base-Base interactions energy: -358.215 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.877 local terms energy: -123.094688 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -591.931403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107549 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.959474 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.959 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -587.143598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247906 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.001 local terms energy: -154.127975 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.416 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -575.971140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366438 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.245 local terms energy: -157.581953 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -52.437 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -536.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570361 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.128 local terms energy: -144.622478 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.481 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -519.746393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949969 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.432 local terms energy: -142.989514 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -513.923990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240734 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -136.512 Base-Backbone interact. energy: -1.255 local terms energy: -125.946362 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -521.574052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.161205 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.046 local terms energy: -128.694845 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.336124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.336124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507449 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -136.657 Base-Backbone interact. energy: -1.598 local terms energy: -125.241699 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 2.171 (S_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: 316 Temperature: 1.300000 Total energy: -490.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535152 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -135.226 Base-Backbone interact. energy: 0.834 local terms energy: -108.306763 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -468.298425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.298425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.592246 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.992 local terms energy: -115.435393 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -592.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639795 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -159.080 Base-Backbone interact. energy: 0.139 local terms energy: -162.703841 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -589.624403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922945 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.003 local terms energy: -166.446093 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -580.325052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718538 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -152.318099 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.353 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: 317 Temperature: 1.050000 Total energy: -547.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096031 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -144.837 Base-Backbone interact. energy: 2.701 local terms energy: -152.525898 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -536.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707879 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.868 local terms energy: -138.493546 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -530.761532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.761532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405197 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -143.340 Base-Backbone interact. energy: -1.196 local terms energy: -132.693088 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -512.093670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.230161 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.773 local terms energy: -142.651271 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.704 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -505.989219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029586 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -131.853 Base-Backbone interact. energy: 0.727 local terms energy: -135.325250 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -498.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535463 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -132.862 Base-Backbone interact. energy: 0.666 local terms energy: -135.648135 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -464.906918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.987401 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -119.719 Base-Backbone interact. energy: 0.266 local terms energy: -120.880157 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.878 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -592.724604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027711 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.122 local terms energy: -162.738545 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -580.321492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.321492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405803 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.263247 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -574.897311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250098 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.700 local terms energy: -157.998692 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -535.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495531 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.433 local terms energy: -131.304062 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -534.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.308391 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -143.688 Base-Backbone interact. energy: 1.549 local terms energy: -139.502508 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -528.099123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.188836 (E_RNA) where: Base-Base interactions energy: -381.891 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.210 local terms energy: -146.088474 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -522.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054513 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.384 local terms energy: -139.422922 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.195 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -515.399953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994245 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -136.848 Base-Backbone interact. energy: -1.348 local terms energy: -140.042938 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -493.197027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.197027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392417 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -132.156 Base-Backbone interact. energy: 0.267 local terms energy: -123.374444 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 1.195 (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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -492.111732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.110200 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -127.477 Base-Backbone interact. energy: 1.197 local terms energy: -122.724632 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -591.348916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495175 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.000 local terms energy: -166.509069 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -581.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507019 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.433557 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -575.092864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622107 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.003 local terms energy: -160.300156 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -537.293938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.312649 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -148.576 Base-Backbone interact. energy: 1.748 local terms energy: -144.656770 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.272 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -535.761055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548162 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -144.622 Base-Backbone interact. energy: 0.602 local terms energy: -145.728565 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -535.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518325 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.169 local terms energy: -135.424546 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -38.360 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -505.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155059 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -136.831 Base-Backbone interact. energy: -1.085 local terms energy: -127.445455 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -512.600205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846351 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -136.768 Base-Backbone interact. energy: 2.301 local terms energy: -140.929083 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -503.842038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248302 (E_RNA) where: Base-Base interactions energy: -374.580 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.193 local terms energy: -129.474605 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -474.189270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.084829 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -135.951 Base-Backbone interact. energy: 1.779 local terms energy: -116.407066 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -592.209846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.209846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381152 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.043 local terms energy: -164.782196 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.051 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -584.993411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479874 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.004 local terms energy: -165.010923 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -579.718650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918114 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.002 local terms energy: -159.819462 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.249 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -529.047880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834909 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -141.330 Base-Backbone interact. energy: -1.756 local terms energy: -149.281943 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 2.787 (S_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: 320 Temperature: 1.100000 Total energy: -531.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902393 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.163 local terms energy: -143.366906 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -531.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.805398 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.127 local terms energy: -138.872171 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -516.735144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.992013 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.401 local terms energy: -138.040881 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -39.635 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -513.634634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.634634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937632 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -136.585 Base-Backbone interact. energy: -1.340 local terms energy: -132.433551 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -37.767 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -511.756413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075382 (E_RNA) where: Base-Base interactions energy: -372.035 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.906 local terms energy: -140.872405 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -481.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.104882 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.637 local terms energy: -129.075907 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -585.670377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318984 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -161.681037 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.264 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -588.475456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612219 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.003 local terms energy: -166.988229 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.563 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -575.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733403 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.007 local terms energy: -157.116807 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.980 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: 321 Temperature: 1.050000 Total energy: -538.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824621 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.149 local terms energy: -136.363052 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -537.081181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.390953 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.165 local terms energy: -149.118848 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -38.589 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -526.210967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.658875 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -143.424 Base-Backbone interact. energy: 0.246 local terms energy: -128.735976 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -517.919436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.919436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626331 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -144.383 Base-Backbone interact. energy: 0.786 local terms energy: -130.658942 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -511.404284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.404284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638279 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -140.585 Base-Backbone interact. energy: 1.756 local terms energy: -127.951994 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -504.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396294 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -132.827 Base-Backbone interact. energy: -1.093 local terms energy: -120.647811 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -487.257648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.661739 (E_RNA) where: Base-Base interactions energy: -360.705 where: short stacking energy: -136.825 Base-Backbone interact. energy: 1.781 local terms energy: -131.737907 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -35.538 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -588.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000153 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.002 local terms energy: -173.700931 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -582.217342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653061 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.000 local terms energy: -166.430412 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -51.148 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -567.257089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940397 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -147.055267 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -538.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.815696 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -143.975 Base-Backbone interact. energy: -1.015 local terms energy: -143.584103 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -40.708 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -534.811697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.811697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.983780 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -145.475 Base-Backbone interact. energy: 1.533 local terms energy: -131.370021 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600391 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.127 local terms energy: -142.475105 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -37.006 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -503.254026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.517544 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.975 local terms energy: -138.200913 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -506.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604671 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -137.610 Base-Backbone interact. energy: 0.366 local terms energy: -133.537925 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -497.876774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.876774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732394 (E_RNA) where: Base-Base interactions energy: -364.651 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.435 local terms energy: -135.647012 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -41.329 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -480.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.265924 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.293 local terms energy: -115.823597 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -592.996878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600789 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -166.168736 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.905 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -582.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961979 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.001 local terms energy: -165.946456 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -579.775552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.134717 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -164.481342 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -539.244584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159633 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -147.711 Base-Backbone interact. energy: -2.129 local terms energy: -132.255233 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 1.915 (S_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: 323 Temperature: 1.100000 Total energy: -531.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625137 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -149.707 Base-Backbone interact. energy: 0.859 local terms energy: -133.814096 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -505.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313081 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -139.345 Base-Backbone interact. energy: -1.177 local terms energy: -130.232512 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.667 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -499.630379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118094 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.437 local terms energy: -125.278685 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -511.177171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.177171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.534976 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.045 local terms energy: -133.082912 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -496.472549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614737 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.666 local terms energy: -123.826593 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -3.740 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.789 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -483.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527516 (E_RNA) where: Base-Base interactions energy: -357.742 where: short stacking energy: -138.698 Base-Backbone interact. energy: -1.436 local terms energy: -126.349453 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -595.940971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370009 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -176.569058 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.929 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -579.891050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188559 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.306650 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.412 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -580.672886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269036 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.413 local terms energy: -164.540107 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -525.213285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.301846 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.683 local terms energy: -147.390570 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -531.520988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.204112 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.021 local terms energy: -136.310346 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -517.810473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608955 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.180 local terms energy: -125.687629 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -531.730419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463647 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -140.992 Base-Backbone interact. energy: 0.528 local terms energy: -146.658122 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -484.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.095482 (E_RNA) where: Base-Base interactions energy: -354.933 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.196 local terms energy: -130.992452 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -486.772669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.218060 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -134.323 Base-Backbone interact. energy: 0.131 local terms energy: -124.100607 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -486.318962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.318962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.201965 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -127.162 Base-Backbone interact. energy: -1.457 local terms energy: -130.772886 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -588.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459333 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.010 local terms energy: -167.785654 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.802 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -584.092636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572901 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.321 local terms energy: -163.503229 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.360 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -579.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306495 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.000 local terms energy: -167.576544 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -538.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056361 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -143.505 Base-Backbone interact. energy: 1.336 local terms energy: -146.932685 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -532.455977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947232 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.383 local terms energy: -125.688980 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -39.658 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -514.256320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762196 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -142.202 Base-Backbone interact. energy: 0.049 local terms energy: -131.500988 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -40.684 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -502.590619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947818 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.845 local terms energy: -134.155341 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -498.896936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313735 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.079 local terms energy: -135.896336 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -486.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648410 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.231 local terms energy: -118.682752 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -501.713586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.713586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088113 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -137.633 Base-Backbone interact. energy: 1.801 local terms energy: -126.941165 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -592.358842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774008 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.831270 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.745 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -583.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111660 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -164.025 Base-Backbone interact. energy: 0.254 local terms energy: -161.241642 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -573.883481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.296634 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.046 local terms energy: -154.237789 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -542.839471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948992 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -148.256 Base-Backbone interact. energy: -1.100 local terms energy: -146.855634 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -543.135727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.135727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606565 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -146.589 Base-Backbone interact. energy: 0.332 local terms energy: -139.441404 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -503.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186928 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -136.677 Base-Backbone interact. energy: 0.621 local terms energy: -143.840736 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.377 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -498.892967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.601776 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.713 local terms energy: -129.424803 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -512.356601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364240 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -136.942 Base-Backbone interact. energy: 0.046 local terms energy: -129.339803 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -473.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320088 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -132.903 Base-Backbone interact. energy: 0.376 local terms energy: -120.346941 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -492.760663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511189 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -138.146 Base-Backbone interact. energy: 1.500 local terms energy: -119.892980 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -38.998 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -591.237706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759681 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.239 local terms energy: -168.489113 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.463 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -587.694694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972695 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.453 local terms energy: -163.191071 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -582.943100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071478 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.191614 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.852 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -534.567752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027856 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.303 local terms energy: -145.986548 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.904 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -530.151755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.827500 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -145.962 Base-Backbone interact. energy: 4.784 local terms energy: -144.036400 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -523.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345314 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -140.660 Base-Backbone interact. energy: 0.098 local terms energy: -133.894409 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -495.867792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.287521 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.321 local terms energy: -135.416546 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -36.314 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -494.305494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.482625 (E_RNA) where: Base-Base interactions energy: -354.827 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.561 local terms energy: -141.216856 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.177 (S_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: 327 Temperature: 1.300000 Total energy: -501.568977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417265 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -137.955 Base-Backbone interact. energy: 0.152 local terms energy: -134.082719 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.163 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -483.360750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401097 (E_RNA) where: Base-Base interactions energy: -364.566 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.466 local terms energy: -119.368880 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.981458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994417 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.239 local terms energy: -167.857062 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -583.018596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386195 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.004 local terms energy: -159.449611 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.368 (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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754931 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.290 local terms energy: -160.380723 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.744 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -545.001999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246126 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -145.174 Base-Backbone interact. energy: 0.629 local terms energy: -145.312867 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -42.014 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -534.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917548 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.093 local terms energy: -136.701318 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -533.673815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505228 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -149.338 Base-Backbone interact. energy: 2.989 local terms energy: -132.104005 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -524.874141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267989 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.225 local terms energy: -137.241571 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -500.043567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.043567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039122 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.204 local terms energy: -129.742704 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.004 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -493.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.624623 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.722 local terms energy: -130.883176 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -496.448856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.448856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316047 (E_RNA) where: Base-Base interactions energy: -364.222 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.518 local terms energy: -133.575603 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.865 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.488052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749421 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.000 local terms energy: -175.166834 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -574.359986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.870036 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.002 local terms energy: -159.446504 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -576.043955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147950 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.366 local terms energy: -159.298318 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.073 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -539.513853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.513853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.114067 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.046 local terms energy: -150.957958 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -535.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152121 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -141.939 Base-Backbone interact. energy: 1.591 local terms energy: -133.732251 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -40.042 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -513.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.800338 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -133.392 Base-Backbone interact. energy: 0.187 local terms energy: -134.234110 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.276 (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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -521.384503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.691331 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.578 local terms energy: -143.686148 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.983 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -508.048003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.048003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320214 (E_RNA) where: Base-Base interactions energy: -372.561 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.707 local terms energy: -137.052312 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -488.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576577 (E_RNA) where: Base-Base interactions energy: -354.566 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.419 local terms energy: -138.429982 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -499.771224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266813 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -135.653 Base-Backbone interact. energy: 2.405 local terms energy: -136.567734 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -40.484 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -588.457378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782085 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -165.373669 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -591.705810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820128 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -159.553806 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.748916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870409 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.005 local terms energy: -166.097524 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -542.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290554 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -156.151 Base-Backbone interact. energy: 0.917 local terms energy: -147.187410 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -534.530716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.530716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001032 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -148.985 Base-Backbone interact. energy: -1.205 local terms energy: -132.851189 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -518.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001623 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -146.320 Base-Backbone interact. energy: 0.140 local terms energy: -132.769180 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -530.832608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.832608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.455038 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.784 local terms energy: -147.611103 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -504.066728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161513 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.047 local terms energy: -131.749026 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -500.623612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665370 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.438 local terms energy: -138.825392 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.042 (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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -488.432161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.432161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535088 (E_RNA) where: Base-Base interactions energy: -362.211 where: short stacking energy: -129.531 Base-Backbone interact. energy: 0.906 local terms energy: -128.229993 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -592.172550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372766 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.211 local terms energy: -168.788525 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -586.713412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019889 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.280 local terms energy: -164.698512 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -568.623693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242119 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.042 local terms energy: -158.137935 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.275 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -553.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.551869 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -149.034 Base-Backbone interact. energy: -1.091 local terms energy: -147.786856 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -531.288248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.288248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.823589 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -136.333 Base-Backbone interact. energy: 0.604 local terms energy: -145.280570 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -534.064116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365670 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -146.094 Base-Backbone interact. energy: 0.782 local terms energy: -138.624292 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -512.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.307589 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.724 local terms energy: -136.694492 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -515.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.124568 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -137.012 Base-Backbone interact. energy: 1.802 local terms energy: -140.592363 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -521.449716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.449716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772458 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -142.624 Base-Backbone interact. energy: -1.121 local terms energy: -137.680148 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -471.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822795 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -139.586 Base-Backbone interact. energy: 0.492 local terms energy: -136.028313 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -596.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020147 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.000 local terms energy: -171.919790 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -582.096642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489397 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.004 local terms energy: -160.333251 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -566.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831357 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.001 local terms energy: -148.570379 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -538.170224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396343 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.452 local terms energy: -142.854263 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.828 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -521.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466787 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.660 local terms energy: -132.658798 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -532.844586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.844586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.385304 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -146.681 Base-Backbone interact. energy: 0.667 local terms energy: -140.808620 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -519.404444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608838 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -147.162 Base-Backbone interact. energy: 4.834 local terms energy: -149.616070 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -44.259 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -513.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507721 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.652 local terms energy: -134.126551 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.050 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -481.705196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.412957 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -130.373 Base-Backbone interact. energy: 1.894 local terms energy: -120.732506 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -489.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238164 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.002 local terms energy: -123.153222 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 3.507 (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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -586.927468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077921 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.002 local terms energy: -166.918298 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -588.466078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500089 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.003 local terms energy: -163.722821 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.737 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -575.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198029 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.921930 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -541.981297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444470 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.489 local terms energy: -140.143130 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -536.876454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298113 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -139.593 Base-Backbone interact. energy: 1.125 local terms energy: -152.124295 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -514.045617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.516601 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.075 local terms energy: -134.166506 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -531.235864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.235864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.941781 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -149.533 Base-Backbone interact. energy: 2.558 local terms energy: -139.253159 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -514.517611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054952 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -143.039 Base-Backbone interact. energy: 2.098 local terms energy: -136.566321 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -500.560366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.560366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.214310 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -128.928 Base-Backbone interact. energy: 0.529 local terms energy: -121.914746 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -490.537372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.627138 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -128.534 Base-Backbone interact. energy: 3.435 local terms energy: -129.834267 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -595.174563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434308 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -168.134429 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -578.183961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657223 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.001 local terms energy: -169.655475 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.382 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -573.297556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584285 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -154.969249 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.319 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: 334 Temperature: 1.050000 Total energy: -536.702499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457039 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.014 local terms energy: -147.781782 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -530.323150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047703 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -148.464 Base-Backbone interact. energy: 0.631 local terms energy: -136.592361 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -526.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.176781 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -138.624 Base-Backbone interact. energy: -1.553 local terms energy: -140.497501 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.329 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -514.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.408036 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -134.085 Base-Backbone interact. energy: -2.153 local terms energy: -143.170098 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -508.829671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490143 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -139.621 Base-Backbone interact. energy: -1.350 local terms energy: -136.510182 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -497.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.603411 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -136.804 Base-Backbone interact. energy: 0.043 local terms energy: -130.192269 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -494.151344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358835 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -128.840 Base-Backbone interact. energy: 0.929 local terms energy: -127.086171 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -589.123383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290903 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.635 local terms energy: -165.304613 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -585.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312045 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.041 local terms energy: -160.135888 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.276 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -578.439581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636169 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.281 local terms energy: -159.162295 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.799 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -545.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896744 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -149.913 Base-Backbone interact. energy: 2.509 local terms energy: -142.022345 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -530.487403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.487403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604058 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -149.665 Base-Backbone interact. energy: -1.371 local terms energy: -135.837101 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -515.371959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771575 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.617 local terms energy: -133.263249 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.985 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -519.634777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.634777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.036467 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.179 local terms energy: -129.475049 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -39.740 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -516.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203076 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.577 local terms energy: -141.560582 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -483.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047118 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -130.304 Base-Backbone interact. energy: 3.404 local terms energy: -129.264059 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.630 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -485.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.312056 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.616 local terms energy: -135.299066 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -588.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001837 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -163.799747 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.187 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -585.443424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820341 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -162.595166 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -537.104764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.104764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795301 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.009 local terms energy: -140.760762 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -571.094885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453230 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.242 local terms energy: -164.688360 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.574 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -530.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.513367 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -140.026 Base-Backbone interact. energy: 1.108 local terms energy: -143.476964 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.940 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -516.769482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136839 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -145.232 Base-Backbone interact. energy: -1.403 local terms energy: -140.341314 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -39.616 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -514.854603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499868 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -144.849 Base-Backbone interact. energy: 0.915 local terms energy: -132.439537 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -519.458271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952646 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.154 local terms energy: -130.268482 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -40.722 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -480.188543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.177561 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.070 local terms energy: -122.300228 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -463.360847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.360847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692217 (E_RNA) where: Base-Base interactions energy: -357.917 where: short stacking energy: -136.760 Base-Backbone interact. energy: 0.981 local terms energy: -108.756608 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -587.758800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074141 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.004 local terms energy: -159.985516 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.060 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -583.631582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070946 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.007 local terms energy: -162.923105 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -52.273 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: 337 Temperature: 1.000000 Total energy: -537.225100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.225100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490504 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -149.313 Base-Backbone interact. energy: 2.910 local terms energy: -137.184140 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -573.766965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945033 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.002 local terms energy: -147.249395 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.163 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -526.617666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550112 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -139.830 Base-Backbone interact. energy: 1.798 local terms energy: -145.263993 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -522.849419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508491 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -141.820 Base-Backbone interact. energy: 2.027 local terms energy: -129.408798 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -499.294923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080773 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.620 local terms energy: -136.199966 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.801 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: 337 Temperature: 1.250000 Total energy: -504.683709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.783148 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.980 local terms energy: -131.543581 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -478.411833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174962 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.150 local terms energy: -129.706158 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -41.899 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -484.708154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666247 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -136.058 Base-Backbone interact. energy: 3.294 local terms energy: -121.144194 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.857243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176530 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.978462 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -51.652 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -577.554473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127875 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.287368 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -577.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378065 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.065 local terms energy: -159.247612 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -534.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220053 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -142.892 Base-Backbone interact. energy: -1.341 local terms energy: -144.760690 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -537.939423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.939423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.113748 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -134.831 Base-Backbone interact. energy: 0.475 local terms energy: -156.947276 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -41.235 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -517.917953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.917953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.935860 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.195 local terms energy: -125.321224 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.636856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182360 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -140.390 Base-Backbone interact. energy: 4.648 local terms energy: -149.558598 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -498.781078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971926 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.892 local terms energy: -130.036972 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 4.191 (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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -497.141760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.639925 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -138.936 Base-Backbone interact. energy: 2.647 local terms energy: -112.835530 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -446.598578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.598578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.144233 (E_RNA) where: Base-Base interactions energy: -328.088 where: short stacking energy: -120.456 Base-Backbone interact. energy: 1.759 local terms energy: -122.814634 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.448 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -597.252979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510548 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.002 local terms energy: -166.273454 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -51.316 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -579.895305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299137 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.156 local terms energy: -168.864092 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -576.827495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127853 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.065 local terms energy: -169.540820 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.515 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -533.591638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.591638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287676 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -153.088 Base-Backbone interact. energy: 0.453 local terms energy: -131.156277 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -530.362547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452719 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.831 local terms energy: -137.288547 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -506.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.173439 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -127.505 Base-Backbone interact. energy: -0.064 local terms energy: -143.001894 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -39.278 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -534.519854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875183 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -147.349 Base-Backbone interact. energy: 0.713 local terms energy: -139.626523 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -499.949679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.848253 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.359 local terms energy: -131.574249 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -40.096 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.527753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437533 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -135.275 Base-Backbone interact. energy: 2.687 local terms energy: -128.388383 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -465.217997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.217997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041899 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.139 local terms energy: -129.922963 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -39.708 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -605.119460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237048 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.000 local terms energy: -171.619178 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -578.815633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882165 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.003 local terms energy: -162.033659 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -577.438041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.438041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963539 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.212 local terms energy: -157.708762 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -539.349589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684167 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.345 local terms energy: -141.798744 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -533.814762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.814762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.411093 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -142.066 Base-Backbone interact. energy: 0.116 local terms energy: -139.669538 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.596 (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: 340 Temperature: 1.150000 Total energy: -513.116675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340641 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -147.491 Base-Backbone interact. energy: 1.802 local terms energy: -127.439462 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -514.048996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.151323 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -142.637 Base-Backbone interact. energy: 5.072 local terms energy: -131.079619 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -495.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297137 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.846 local terms energy: -127.437415 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.607 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -494.259356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878032 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.431 local terms energy: -121.951334 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -468.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.068206 (E_RNA) where: Base-Base interactions energy: -340.125 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.653 local terms energy: -133.289818 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 5.142 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -579.984672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088962 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.123 local terms energy: -160.103786 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.010 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -585.402691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672042 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.017693 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -579.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121903 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.280 local terms energy: -156.045560 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -537.031820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686584 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -144.735 Base-Backbone interact. energy: -1.250 local terms energy: -133.514861 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.284 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -546.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941870 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -151.274 Base-Backbone interact. energy: -1.750 local terms energy: -137.285100 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -508.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799748 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -131.625 Base-Backbone interact. energy: -1.312 local terms energy: -138.312948 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -502.693702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087952 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -129.003 Base-Backbone interact. energy: 0.140 local terms energy: -130.825519 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -509.485395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273672 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -142.396 Base-Backbone interact. energy: 1.498 local terms energy: -126.512942 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -510.709528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057157 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.311 local terms energy: -123.836193 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -440.921075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.921075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.056924 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.549 local terms energy: -108.877649 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 2.136 (S_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: 342 Temperature: 0.900000 Total energy: -585.802116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256055 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.964271 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -580.423865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230209 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -162.765381 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -52.088 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -570.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308764 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.293 local terms energy: -147.000548 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -532.529556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211418 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -146.096 Base-Backbone interact. energy: 1.501 local terms energy: -131.137098 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -547.428415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787792 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -151.729 Base-Backbone interact. energy: -1.188 local terms energy: -142.453661 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -514.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564264 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -143.693 Base-Backbone interact. energy: -2.342 local terms energy: -121.650807 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -506.052332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.052332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712516 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -137.468 Base-Backbone interact. energy: 0.442 local terms energy: -137.011892 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -500.457384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.075097 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.800 local terms energy: -132.016113 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -505.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.524283 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -132.496 Base-Backbone interact. energy: -1.301 local terms energy: -131.265017 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -413.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.555609 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -113.426 Base-Backbone interact. energy: 5.541 local terms energy: -101.396608 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 5.339 (S_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: 343 Temperature: 0.900000 Total energy: -590.458249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570967 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.000 local terms energy: -162.299490 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -580.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620798 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.727999 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -577.717163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.717163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458767 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.004 local terms energy: -165.507189 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -537.034667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665228 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.924 local terms energy: -138.354002 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.893 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -520.273774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632783 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.246 local terms energy: -122.140168 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.598 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -531.841116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450606 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.795 local terms energy: -141.695207 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -521.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.876369 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.011 local terms energy: -132.769047 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -491.405900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.405900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361698 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.356 local terms energy: -122.677610 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -496.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737666 (E_RNA) where: Base-Base interactions energy: -368.026 where: short stacking energy: -131.990 Base-Backbone interact. energy: -2.435 local terms energy: -128.276115 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -394.892284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.892284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.280989 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -114.163 Base-Backbone interact. energy: 0.575 local terms energy: -103.099506 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -591.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319362 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.000 local terms energy: -167.349387 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.876 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -589.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075189 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.002 local terms energy: -168.140747 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.397 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -575.390774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798478 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.005 local terms energy: -154.417818 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -541.471453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793063 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -146.375 Base-Backbone interact. energy: 0.283 local terms energy: -141.076183 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -37.243 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -526.855333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173628 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.017 local terms energy: -142.266402 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -528.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611133 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -141.041 Base-Backbone interact. energy: 0.333 local terms energy: -135.613783 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -507.180823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932335 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.872 local terms energy: -136.106731 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -492.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577657 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -134.492 Base-Backbone interact. energy: 1.529 local terms energy: -137.520027 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 2.512 (S_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: 344 Temperature: 1.300000 Total energy: -489.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112737 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -138.828 Base-Backbone interact. energy: -1.257 local terms energy: -124.855551 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -385.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636413 (E_RNA) where: Base-Base interactions energy: -285.646 where: short stacking energy: -112.149 Base-Backbone interact. energy: 2.577 local terms energy: -111.567888 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -591.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252902 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -168.530748 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -586.020233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473808 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -168.959861 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.124 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -574.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959029 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.000 local terms energy: -161.444524 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -553.744718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959324 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.145 local terms energy: -144.764947 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -534.463983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699629 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.462 local terms energy: -141.621994 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -534.547758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264348 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.949 local terms energy: -144.394687 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -517.982719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369907 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -140.206 Base-Backbone interact. energy: 0.457 local terms energy: -141.927359 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -37.163 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -493.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072353 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -130.806 Base-Backbone interact. energy: 0.496 local terms energy: -126.308120 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -483.128878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630068 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.203 local terms energy: -115.645295 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -408.955576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.955576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.239811 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.779 local terms energy: -107.331240 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.359069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508499 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.165 local terms energy: -166.253268 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.465 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -587.310348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570835 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.211 local terms energy: -168.462564 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -553.816127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.816127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048012 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -148.271 Base-Backbone interact. energy: 1.084 local terms energy: -155.268920 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -40.624 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -565.301113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684402 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.001 local terms energy: -151.688976 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -543.681960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.189191 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -151.583 Base-Backbone interact. energy: 1.273 local terms energy: -143.309368 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -518.021777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206027 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -147.504 Base-Backbone interact. energy: 0.902 local terms energy: -143.106730 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -510.263413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.263413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.543324 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -142.758 Base-Backbone interact. energy: 2.653 local terms energy: -133.400191 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -508.629579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.135738 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -139.532 Base-Backbone interact. energy: -2.380 local terms energy: -118.102500 where: bonds (distance) C4'-P energy: -6.000 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -476.558818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.143434 (E_RNA) where: Base-Base interactions energy: -352.347 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.547 local terms energy: -127.249409 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -416.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.202726 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -113.293 Base-Backbone interact. energy: 0.007 local terms energy: -103.157583 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 10.196 (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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -593.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248560 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.003 local terms energy: -162.786092 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.705638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274902 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.018 local terms energy: -160.870949 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -51.076 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -555.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163405 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -157.150 Base-Backbone interact. energy: 2.181 local terms energy: -149.767173 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.666 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -549.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201753 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -150.061 Base-Backbone interact. energy: -1.118 local terms energy: -144.840942 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -37.706 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -558.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293094 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.212 local terms energy: -138.028260 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -522.927199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.225906 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.598 local terms energy: -130.063032 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -40.153 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -511.612064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.612064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554603 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -136.927 Base-Backbone interact. energy: -1.171 local terms energy: -138.900722 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -493.564191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470261 (E_RNA) where: Base-Base interactions energy: -363.350 where: short stacking energy: -131.139 Base-Backbone interact. energy: 0.942 local terms energy: -134.062131 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.215 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -478.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539845 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -128.094 Base-Backbone interact. energy: 4.149 local terms energy: -131.971641 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -406.853021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.853021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.016936 (E_RNA) where: Base-Base interactions energy: -304.068 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.248 local terms energy: -106.700871 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -587.191404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.191404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830038 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.000 local terms energy: -163.399405 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.191 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -586.704853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130413 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -163.873 Base-Backbone interact. energy: 0.007 local terms energy: -164.071175 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.738 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -557.477921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104948 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -149.816 Base-Backbone interact. energy: 5.001 local terms energy: -149.092414 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.085 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -557.953967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350689 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.812 local terms energy: -149.306045 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -560.450988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017697 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.968734 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -520.592324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093318 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -141.657 Base-Backbone interact. energy: 0.195 local terms energy: -140.315347 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -41.538 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -503.026912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.026912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323593 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -130.175 Base-Backbone interact. energy: -1.129 local terms energy: -138.051350 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -501.904043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635515 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -141.565 Base-Backbone interact. energy: 3.314 local terms energy: -129.556369 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -498.542457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507951 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.782 local terms energy: -135.564769 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -398.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.118535 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.329 local terms energy: -112.612185 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -591.776292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898990 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.003 local terms energy: -166.202618 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -583.892523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.892523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481274 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.002 local terms energy: -160.461151 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -549.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587739 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.231 local terms energy: -136.643963 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -566.026751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346857 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -147.418324 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -540.322202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196468 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -151.846 Base-Backbone interact. energy: 3.622 local terms energy: -138.918928 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -534.851415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339654 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -143.264 Base-Backbone interact. energy: 3.149 local terms energy: -139.337415 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.791493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.487066 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.600 local terms energy: -147.587519 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -505.861952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.861952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.549905 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.211 local terms energy: -140.978229 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -498.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860620 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -137.926 Base-Backbone interact. energy: 0.497 local terms energy: -126.213090 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.480 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -428.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.382172 (E_RNA) where: Base-Base interactions energy: -305.265 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.089 local terms energy: -132.027960 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -591.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539146 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.002 local terms energy: -158.082563 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -579.279628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642456 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.044 local terms energy: -153.044314 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.186 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -573.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583438 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.211 local terms energy: -157.638957 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -557.656511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283108 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.145 local terms energy: -155.095038 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -42.299 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -530.502759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.643668 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.917 local terms energy: -144.879358 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -535.267274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849862 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.608 local terms energy: -135.538710 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -525.088256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.088256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165934 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -136.537 Base-Backbone interact. energy: 0.975 local terms energy: -149.535875 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -39.463 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -500.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573015 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -140.844 Base-Backbone interact. energy: -0.311 local terms energy: -125.945679 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -37.473 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: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -482.812532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837637 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.143 local terms energy: -128.660417 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -425.694202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.694202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902705 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -110.859 Base-Backbone interact. energy: 0.164 local terms energy: -116.826476 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -591.795166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944224 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.001 local terms energy: -168.516949 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -53.036 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -580.787794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968342 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.005 local terms energy: -163.638009 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -576.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523876 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.126 local terms energy: -157.296380 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -544.583692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947995 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.420 local terms energy: -144.269081 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -542.072001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516727 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.638 local terms energy: -144.751938 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -527.215234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161119 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.090 local terms energy: -135.324814 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.917 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: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -523.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182392 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.603 local terms energy: -128.577846 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.863 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796232 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.655 local terms energy: -116.067425 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.602 (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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -498.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.666137 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.215 local terms energy: -133.185581 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -448.867269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.969867 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.340 local terms energy: -119.424655 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -589.000880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232616 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.000 local terms energy: -161.242831 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -588.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795929 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.005 local terms energy: -158.738651 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.567 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.052396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365350 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.003 local terms energy: -165.618094 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.276 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: 352 Temperature: 1.050000 Total energy: -541.026232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.026232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661770 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -140.651 Base-Backbone interact. energy: -1.402 local terms energy: -143.004118 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.660 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -536.944548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486633 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -149.063 Base-Backbone interact. energy: 1.216 local terms energy: -129.366881 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -521.457880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.457880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.364820 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.421 local terms energy: -138.125214 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -520.424580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.424580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.931720 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.430 local terms energy: -124.526147 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -494.542677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951693 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -135.315 Base-Backbone interact. energy: -2.224 local terms energy: -117.895802 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -478.018951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.112673 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -129.698 Base-Backbone interact. energy: 1.302 local terms energy: -125.933685 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -36.392 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -430.867131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.867131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.177280 (E_RNA) where: Base-Base interactions energy: -326.642 where: short stacking energy: -115.788 Base-Backbone interact. energy: 0.194 local terms energy: -108.728417 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 4.310 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -589.029625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360528 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.002 local terms energy: -159.647281 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.642 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -585.318235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852667 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.385 local terms energy: -173.252596 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -571.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187743 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.005 local terms energy: -151.824850 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.452 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -552.162871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660320 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.475 local terms energy: -149.816662 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -40.482 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -533.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009215 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -139.600 Base-Backbone interact. energy: 1.007 local terms energy: -145.864033 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.095 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -542.327021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785409 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -141.003 Base-Backbone interact. energy: 0.790 local terms energy: -149.329261 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -498.036541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079038 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -129.901 Base-Backbone interact. energy: 3.930 local terms energy: -133.119534 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.042 (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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -501.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789676 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -142.607 Base-Backbone interact. energy: -2.292 local terms energy: -133.345597 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -462.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838845 (E_RNA) where: Base-Base interactions energy: -349.697 where: short stacking energy: -128.131 Base-Backbone interact. energy: 0.135 local terms energy: -119.277145 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -439.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.884430 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -120.064 Base-Backbone interact. energy: 1.342 local terms energy: -114.782374 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -586.728627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084548 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.220 local terms energy: -168.968316 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -578.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147480 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.000 local terms energy: -159.269565 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -575.213569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652886 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.052 local terms energy: -156.365667 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -556.452637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604896 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -149.792 Base-Backbone interact. energy: -2.577 local terms energy: -149.159387 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -42.238 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -536.469341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010144 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -144.675 Base-Backbone interact. energy: 0.719 local terms energy: -142.441007 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -528.888247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512489 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.132 local terms energy: -150.495325 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.291 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -501.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775855 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.612 local terms energy: -127.692021 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -37.170 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -506.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.516046 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -145.527 Base-Backbone interact. energy: 0.828 local terms energy: -127.241572 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -470.309603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.479132 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.036 local terms energy: -127.299395 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -461.294337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.294337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.704845 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -128.504 Base-Backbone interact. energy: 1.236 local terms energy: -119.862854 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.000 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -593.276275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583824 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.001 local terms energy: -174.401895 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -572.162092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844634 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.539672 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -581.863242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151059 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.000 local terms energy: -156.155234 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -546.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125683 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.342 local terms energy: -145.396376 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -40.844 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -531.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940966 (E_RNA) where: Base-Base interactions energy: -379.788 where: short stacking energy: -146.901 Base-Backbone interact. energy: -1.348 local terms energy: -150.804886 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -521.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315881 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.252 local terms energy: -134.537387 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -521.286516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.075995 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -144.470 Base-Backbone interact. energy: 1.032 local terms energy: -133.524118 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.601 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -505.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253593 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -132.831 Base-Backbone interact. energy: -1.340 local terms energy: -126.572811 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -450.964007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.964007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.920495 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -125.858 Base-Backbone interact. energy: 2.063 local terms energy: -133.031756 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -439.295975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.295975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.425290 (E_RNA) where: Base-Base interactions energy: -329.617 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.117 local terms energy: -113.691787 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -587.793077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007516 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -162.305427 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.951 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.800859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283325 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.789135 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.029 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -576.230122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483947 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -159.499556 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -545.273579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871594 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.324 local terms energy: -144.419113 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -40.413 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -535.798618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603147 (E_RNA) where: Base-Base interactions energy: -391.124 where: short stacking energy: -139.889 Base-Backbone interact. energy: 0.492 local terms energy: -145.970927 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -40.162 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -518.615621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984667 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -139.719 Base-Backbone interact. energy: -1.074 local terms energy: -148.097347 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -41.337 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -516.506668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169134 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.557 local terms energy: -139.976162 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -480.788428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.100305 (E_RNA) where: Base-Base interactions energy: -368.547 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.747 local terms energy: -111.805699 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -440.631471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.631471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.274909 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.098 local terms energy: -111.066407 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -456.309667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.437052 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.987 local terms energy: -113.451590 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.454381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497540 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.407283 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -46.968 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -583.286158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688854 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.003 local terms energy: -158.928444 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -570.390641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671824 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.298 local terms energy: -161.634791 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -546.215433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579656 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -150.991 Base-Backbone interact. energy: -1.078 local terms energy: -149.916013 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -538.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135083 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.438 local terms energy: -148.757165 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 2.389 (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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -526.565050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882199 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.090 local terms energy: -141.934830 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -38.031 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -500.088510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.088510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.486302 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.592 local terms energy: -138.681232 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 5.398 (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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -509.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198510 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.314 local terms energy: -126.125391 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.349 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -484.317947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.532942 (E_RNA) where: Base-Base interactions energy: -364.321 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.591 local terms energy: -124.621523 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -456.528146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.528146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.049196 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.621 local terms energy: -135.848246 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -593.690645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069737 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.012 local terms energy: -165.470769 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -574.784256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929656 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.001 local terms energy: -164.559170 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -578.152590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029279 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.007 local terms energy: -163.511676 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -534.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446006 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -143.236 Base-Backbone interact. energy: 0.068 local terms energy: -137.410065 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -538.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179539 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -147.724 Base-Backbone interact. energy: -1.106 local terms energy: -136.166393 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -40.905 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -535.402771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.679933 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.241 local terms energy: -142.071431 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.646 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -511.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.585780 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -135.943 Base-Backbone interact. energy: -1.150 local terms energy: -132.845544 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.521 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -509.251526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.251526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307713 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -142.916 Base-Backbone interact. energy: 1.322 local terms energy: -130.721932 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -497.578896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.451410 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -132.234 Base-Backbone interact. energy: -1.590 local terms energy: -122.968032 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -485.100897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436767 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.001 local terms energy: -123.861166 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -589.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044400 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -161.627736 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -589.282294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456484 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.015185 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -565.530262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743459 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.002 local terms energy: -151.434245 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -533.178645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054317 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -145.166 Base-Backbone interact. energy: 1.048 local terms energy: -144.009990 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.876 (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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -547.447070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227618 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -147.784 Base-Backbone interact. energy: 0.196 local terms energy: -145.370800 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -512.533890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118071 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.337 local terms energy: -132.192785 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.537 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -520.075312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625190 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -140.002 Base-Backbone interact. energy: 0.282 local terms energy: -136.307315 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.550 (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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -516.571982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396598 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.265 local terms energy: -137.511787 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -481.723954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202753 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -131.466 Base-Backbone interact. energy: 0.188 local terms energy: -121.605822 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -515.694999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.462884 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -144.886 Base-Backbone interact. energy: 0.007 local terms energy: -132.918317 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -588.278505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.403965 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.045 local terms energy: -164.057425 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.848 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -594.434947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571143 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.127 local terms energy: -169.019860 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -577.660283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055957 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -159.225992 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -540.871596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092218 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -151.077 Base-Backbone interact. energy: 0.462 local terms energy: -133.973110 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -534.572265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.340155 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.766 local terms energy: -142.330834 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -41.310 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -530.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.284928 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.715 local terms energy: -142.015648 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -518.775944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.775944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530549 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.112 local terms energy: -138.971468 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.451 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -494.525288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673489 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -133.137 Base-Backbone interact. energy: 0.831 local terms energy: -128.559462 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -517.812967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321828 (E_RNA) where: Base-Base interactions energy: -385.351 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.008 local terms energy: -132.962831 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -486.497388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.497388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.127327 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.367 local terms energy: -114.520571 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -35.503 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -584.884083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273886 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -161.524199 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -584.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808095 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.005 local terms energy: -161.903443 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.278 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -579.812087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976411 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.000 local terms energy: -155.420752 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.763 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -536.500921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738083 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -140.460 Base-Backbone interact. energy: -1.516 local terms energy: -152.820957 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -531.422056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788418 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.714 local terms energy: -132.818768 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -525.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349677 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -145.684 Base-Backbone interact. energy: 3.745 local terms energy: -142.690577 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -501.109229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.109229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606059 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -133.145 Base-Backbone interact. energy: -2.349 local terms energy: -130.691733 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -541.510580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875011 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.004 local terms energy: -137.032822 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -505.495063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.495063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.689448 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -132.228 Base-Backbone interact. energy: -2.294 local terms energy: -134.378036 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -496.296448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.155668 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -143.015 Base-Backbone interact. energy: 3.538 local terms energy: -112.334019 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -7.785 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.056889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183078 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.001 local terms energy: -172.795147 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -577.790040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961887 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.002 local terms energy: -154.784633 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.997 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -573.351149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534177 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.007 local terms energy: -162.133094 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -539.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665320 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.745 local terms energy: -144.355580 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -539.586501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036044 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.177 local terms energy: -149.309606 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -41.695 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -523.809800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192102 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -150.004 Base-Backbone interact. energy: 2.074 local terms energy: -136.256594 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -530.057837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349101 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.018 local terms energy: -129.128238 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -502.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.388122 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -130.142 Base-Backbone interact. energy: 0.381 local terms energy: -137.287665 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -497.531860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.120403 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -134.556 Base-Backbone interact. energy: -1.415 local terms energy: -125.383204 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -483.285310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778715 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.316 local terms energy: -138.015069 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.493 (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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -594.451463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768152 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.007 local terms energy: -162.618155 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.836 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -584.572622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723326 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.008 local terms energy: -157.355648 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.456 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -578.050285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619862 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.645 local terms energy: -155.355391 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -542.769920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388649 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.111 local terms energy: -138.149513 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -529.500296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647114 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.171 local terms energy: -132.740743 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -39.979 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -550.424350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670962 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.008 local terms energy: -147.838018 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -511.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.489510 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.245 local terms energy: -123.518991 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -506.349552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.533622 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -138.836 Base-Backbone interact. energy: 2.521 local terms energy: -131.111370 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -466.339820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.366373 (E_RNA) where: Base-Base interactions energy: -352.085 where: short stacking energy: -126.044 Base-Backbone interact. energy: -1.533 local terms energy: -115.748655 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -34.340 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -465.538492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338833 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -121.914 Base-Backbone interact. energy: 7.283 local terms energy: -128.265367 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -586.272941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698058 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.001 local terms energy: -174.434209 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -585.026490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350468 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.003 local terms energy: -171.595820 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.324 (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: 364 Temperature: 1.000000 Total energy: -574.953551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694240 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.135 local terms energy: -154.470979 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.148 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -546.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899141 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.127 local terms energy: -142.644260 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.347 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.703188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426840 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -150.719 Base-Backbone interact. energy: -2.798 local terms energy: -142.437311 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -43.205 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -543.342726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794314 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -156.501 Base-Backbone interact. energy: 0.465 local terms energy: -134.961223 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -508.106512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716979 (E_RNA) where: Base-Base interactions energy: -381.451 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.941 local terms energy: -127.324180 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.610 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -511.145512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.393845 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.750 local terms energy: -135.645873 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -481.919707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097647 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -139.347 Base-Backbone interact. energy: 10.575 local terms energy: -127.075807 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -438.086321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.086321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.816812 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.196 local terms energy: -120.590269 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -37.758 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -595.473235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862505 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.002 local terms energy: -166.319244 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -578.508365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631230 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -162.864578 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -578.929611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613996 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.008 local terms energy: -160.669588 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -542.159509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181060 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -144.738 Base-Backbone interact. energy: 1.963 local terms energy: -152.817190 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -536.688673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195636 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -143.016 Base-Backbone interact. energy: 1.224 local terms energy: -144.423818 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -508.441046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.441046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595147 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -138.755 Base-Backbone interact. energy: 3.211 local terms energy: -133.377038 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -40.723 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -546.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697494 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.037 local terms energy: -156.425214 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -495.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151513 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.298 local terms energy: -124.403000 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -499.288576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.588916 (E_RNA) where: Base-Base interactions energy: -364.254 where: short stacking energy: -130.260 Base-Backbone interact. energy: 0.107 local terms energy: -137.764810 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437664 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -119.987 Base-Backbone interact. energy: 3.303 local terms energy: -128.931326 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -584.872111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484266 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.003 local terms energy: -162.064141 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -47.877 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -582.908901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157378 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.005 local terms energy: -165.454886 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.332 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -551.375774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813362 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -141.610 Base-Backbone interact. energy: 1.607 local terms energy: -154.779510 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -565.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387792 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.166 local terms energy: -147.073995 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -534.265792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.265792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896825 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -144.013 Base-Backbone interact. energy: -1.011 local terms energy: -139.032590 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -532.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124258 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.560 local terms energy: -140.050768 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -42.771 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -544.309820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616379 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -148.666 Base-Backbone interact. energy: 0.297 local terms energy: -144.579788 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -495.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741603 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.154 local terms energy: -137.832133 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -496.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883600 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -134.298 Base-Backbone interact. energy: 3.809 local terms energy: -125.583011 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -440.446005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.774864 (E_RNA) where: Base-Base interactions energy: -336.633 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.537 local terms energy: -105.604895 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -595.545425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808532 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -169.345808 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.573 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: 367 Temperature: 0.950000 Total energy: -561.857406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855788 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -151.276 Base-Backbone interact. energy: 0.833 local terms energy: -146.744227 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.740 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -576.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629854 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.624139 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.559 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -563.036483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075569 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.024 local terms energy: -148.487927 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.205 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: 367 Temperature: 1.100000 Total energy: -534.304958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416764 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -140.570 Base-Backbone interact. energy: -1.354 local terms energy: -144.926355 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.303 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -539.462024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797026 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.042 local terms energy: -134.497968 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -525.967751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.967751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918927 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -143.861 Base-Backbone interact. energy: 0.732 local terms energy: -135.006398 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -506.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.464627 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -142.422 Base-Backbone interact. energy: 5.253 local terms energy: -136.042591 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -499.261788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056489 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -122.913 Base-Backbone interact. energy: 0.732 local terms energy: -132.978644 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -453.794887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.727107 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -122.071 Base-Backbone interact. energy: 0.529 local terms energy: -119.391885 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -578.213637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686154 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -149.519 Base-Backbone interact. energy: 1.695 local terms energy: -160.100494 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -41.072 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -576.553504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934778 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.000 local terms energy: -159.231538 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -583.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446165 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.238 local terms energy: -166.291640 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -577.612135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849476 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.610 local terms energy: -166.953205 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -555.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446142 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.046 local terms energy: -145.930679 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -538.000912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494987 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.918 local terms energy: -133.625629 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -41.836 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: 368 Temperature: 1.200000 Total energy: -511.278469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.788588 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -132.528 Base-Backbone interact. energy: -1.540 local terms energy: -131.290387 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -495.190057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.190057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.890797 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.945 local terms energy: -124.881123 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.520 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -482.677236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.226550 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -131.931 Base-Backbone interact. energy: 1.204 local terms energy: -139.350608 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -486.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.480073 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.458 local terms energy: -132.256305 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -568.276453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233549 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.736 local terms energy: -146.719485 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -40.531 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -582.269479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550890 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.041 local terms energy: -157.148244 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -574.714223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161293 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.375 local terms energy: -150.568590 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.664 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -578.959495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.959495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222310 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.001 local terms energy: -153.237001 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.510162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020658 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.007 local terms energy: -151.788458 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -526.467071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876187 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -145.708 Base-Backbone interact. energy: 1.063 local terms energy: -133.253203 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.377 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -515.577229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.577229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109275 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -149.354 Base-Backbone interact. energy: -1.094 local terms energy: -122.938277 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -40.885 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -504.274440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031619 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -133.255 Base-Backbone interact. energy: 1.193 local terms energy: -133.861806 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -484.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065278 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -134.075 Base-Backbone interact. energy: 4.024 local terms energy: -112.096493 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -36.860 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -476.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316258 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -126.266 Base-Backbone interact. energy: 1.073 local terms energy: -127.782747 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -590.962708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154362 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.010 local terms energy: -168.384119 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.401 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: 370 Temperature: 0.950000 Total energy: -557.784710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691894 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.766 local terms energy: -152.812892 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -43.033 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -585.146063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235944 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -163.482305 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.748 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -562.967029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183342 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -144.908140 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -564.562110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592092 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.004 local terms energy: -158.073151 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -519.977860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198747 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.513 local terms energy: -124.472837 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -39.768 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -494.602696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.314354 (E_RNA) where: Base-Base interactions energy: -369.268 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.009 local terms energy: -127.036918 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -36.642 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -500.283817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458849 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -137.390 Base-Backbone interact. energy: -1.430 local terms energy: -131.035161 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -485.801128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214524 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -132.931 Base-Backbone interact. energy: -1.224 local terms energy: -124.128681 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 3.413 (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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -493.058284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787958 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -140.944 Base-Backbone interact. energy: -1.349 local terms energy: -122.563085 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.315298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574599 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.001 local terms energy: -164.152041 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -585.055431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265089 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.002 local terms energy: -160.331005 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.873 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -549.192490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828212 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.671 local terms energy: -144.785506 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.891 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -567.664134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222206 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.294 local terms energy: -157.528498 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -560.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565158 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.013 local terms energy: -148.517383 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -522.174036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399695 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -143.974 Base-Backbone interact. energy: 0.441 local terms energy: -137.015706 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.888 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -507.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.252321 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.264 local terms energy: -133.375009 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 1.574 (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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -503.676323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219920 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -135.440 Base-Backbone interact. energy: -1.114 local terms energy: -129.396480 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.544 (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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -493.583140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.568602 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.412 local terms energy: -122.102463 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -32.136 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -495.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.690076 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -133.194 Base-Backbone interact. energy: 2.147 local terms energy: -118.405614 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.260 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -585.131886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299454 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.420276 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -569.650941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779191 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.045 local terms energy: -156.019635 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.089 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -576.120445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429601 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.160 local terms energy: -163.115488 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.309 (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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -558.431331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.431331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737892 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -150.131 Base-Backbone interact. energy: 1.371 local terms energy: -149.722015 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -559.167457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945843 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.691908 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -534.180603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.180603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.435897 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.732 local terms energy: -138.120849 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -504.536492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.536492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153361 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.519 local terms energy: -120.299490 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -39.106 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -495.785523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.785523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026707 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -139.824 Base-Backbone interact. energy: 0.214 local terms energy: -127.121378 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -492.699318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126079 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -135.406 Base-Backbone interact. energy: -1.052 local terms energy: -120.220524 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.705 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -470.271856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.271856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.455277 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.082 local terms energy: -122.623853 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -592.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818903 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -164.849125 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -582.643915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041866 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.075 local terms energy: -162.578111 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -46.200 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -583.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921119 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.149 local terms energy: -160.190391 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -573.414865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645139 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.017 local terms energy: -165.025389 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -524.351774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334555 (E_RNA) where: Base-Base interactions energy: -371.169 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.061 local terms energy: -154.226748 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.297 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -514.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665212 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -141.375 Base-Backbone interact. energy: 0.294 local terms energy: -120.857251 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -529.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679601 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -141.326 Base-Backbone interact. energy: 2.421 local terms energy: -143.299885 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.007 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -503.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483851 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -137.407 Base-Backbone interact. energy: 1.758 local terms energy: -135.644904 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -39.519 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -490.826216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.826216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231176 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.041 local terms energy: -129.744271 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -459.659518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.659518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463384 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.183 local terms energy: -123.750447 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 5.804 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -594.469827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290923 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.001 local terms energy: -174.754434 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -53.013 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -585.514991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818475 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -164.484719 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -580.821637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413793 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.005 local terms energy: -163.538756 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -567.578335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766861 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.007 local terms energy: -149.947879 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -522.187982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761540 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -136.881 Base-Backbone interact. energy: 1.273 local terms energy: -133.304575 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -521.677481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259219 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -138.019 Base-Backbone interact. energy: -1.039 local terms energy: -138.840518 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -39.973 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -508.625700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.438425 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -135.216 Base-Backbone interact. energy: 1.017 local terms energy: -125.832274 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.218 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -512.460138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353371 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -150.183 Base-Backbone interact. energy: 2.590 local terms energy: -126.625568 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -485.541633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.370369 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.454 local terms energy: -135.778439 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -479.350707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.350707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434307 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.275 local terms energy: -115.906050 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -591.274304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434368 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.415 local terms energy: -170.860891 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -578.217692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768250 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.216 local terms energy: -154.746492 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -573.332054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640594 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.008 local terms energy: -158.432587 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -573.343223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439651 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.002 local terms energy: -158.099997 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -526.850910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680065 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -138.023 Base-Backbone interact. energy: 0.032 local terms energy: -148.082369 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -525.347956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504024 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -146.766 Base-Backbone interact. energy: 2.411 local terms energy: -135.323564 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.768 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -503.083421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019108 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.992 local terms energy: -142.831604 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -477.716238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122717 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -119.760 Base-Backbone interact. energy: -1.976 local terms energy: -133.843196 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -490.266114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.266114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458411 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -134.510 Base-Backbone interact. energy: 0.324 local terms energy: -123.651040 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -455.400319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.220423 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -123.776 Base-Backbone interact. energy: 0.411 local terms energy: -111.778279 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -582.597483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246111 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.049 local terms energy: -164.512640 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.412 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -570.197497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368414 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.000 local terms energy: -153.775081 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.846 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -578.270052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521909 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.690268 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -562.083553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314933 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.001 local terms energy: -144.736720 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -539.084560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901600 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -150.518 Base-Backbone interact. energy: 1.567 local terms energy: -143.558484 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -41.784 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -529.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598775 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.188 local terms energy: -144.600796 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -504.022814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728155 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.338 local terms energy: -122.007179 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -493.051060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420548 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -127.744 Base-Backbone interact. energy: 2.171 local terms energy: -136.543481 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.102 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -499.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061819 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -138.821 Base-Backbone interact. energy: 1.737 local terms energy: -122.865814 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -435.052841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.172535 (E_RNA) where: Base-Base interactions energy: -314.004 where: short stacking energy: -114.143 Base-Backbone interact. energy: 2.216 local terms energy: -126.545858 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -588.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559296 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.005 local terms energy: -161.814986 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.300 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: 377 Temperature: 0.950000 Total energy: -587.243577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752194 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.000 local terms energy: -168.862584 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.459 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -573.402253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784252 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.003 local terms energy: -154.899840 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -559.932481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985373 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.012 local terms energy: -154.534452 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -536.432036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.432036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328742 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.712 local terms energy: -140.666603 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.897 (S_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: 377 Temperature: 1.150000 Total energy: -510.345042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446866 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -134.812 Base-Backbone interact. energy: 1.710 local terms energy: -131.145883 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -514.997226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.997226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983804 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -145.795 Base-Backbone interact. energy: 0.587 local terms energy: -130.076939 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -498.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986798 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -135.168 Base-Backbone interact. energy: 4.509 local terms energy: -136.315269 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -473.825145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.825145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.004841 (E_RNA) where: Base-Base interactions energy: -345.850 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.289 local terms energy: -128.866124 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -446.205888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736636 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -116.970 Base-Backbone interact. energy: 2.197 local terms energy: -111.701435 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 3.531 (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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -584.986428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671834 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.995301 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.302 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714754 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.280 local terms energy: -165.459214 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.819 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -565.882260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075480 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.162 local terms energy: -143.094319 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -574.862257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176012 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.003 local terms energy: -162.075472 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.240 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -529.581943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.698153 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.142 local terms energy: -142.871183 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -541.745892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398536 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -138.397 Base-Backbone interact. energy: -1.500 local terms energy: -147.971144 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -40.934 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -497.627299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490997 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -136.455 Base-Backbone interact. energy: 1.464 local terms energy: -131.396259 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -509.616809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694343 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -142.949 Base-Backbone interact. energy: 0.244 local terms energy: -135.154767 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.133 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -481.430097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.770819 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -132.007 Base-Backbone interact. energy: 3.782 local terms energy: -128.012254 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -42.408 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -451.848880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.580107 (E_RNA) where: Base-Base interactions energy: -341.428 where: short stacking energy: -121.703 Base-Backbone interact. energy: -1.084 local terms energy: -116.383752 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -588.644117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123381 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -171.833911 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -580.507563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771036 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.003 local terms energy: -163.780300 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -574.831237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310447 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.425959 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -51.759 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -550.764079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513173 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -145.475 Base-Backbone interact. energy: -2.298 local terms energy: -155.352432 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.516 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -568.926914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523446 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.458459 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -528.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847202 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.344 local terms energy: -142.968379 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -502.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.448307 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.840 local terms energy: -128.798939 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.751844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.751844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271459 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.401 local terms energy: -130.719561 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -38.009 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -492.505485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336559 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.358 local terms energy: -130.184220 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -450.719240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.719240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.527987 (E_RNA) where: Base-Base interactions energy: -341.477 where: short stacking energy: -129.453 Base-Backbone interact. energy: 4.158 local terms energy: -116.209253 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -40.273 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -590.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240079 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.640486 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -579.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919324 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -164.629 Base-Backbone interact. energy: 2.035 local terms energy: -160.273171 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -557.273816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346485 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.533 local terms energy: -138.791496 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -562.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908104 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.047 local terms energy: -149.506508 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -557.910741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463845 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.641442 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -524.946413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679145 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -143.086 Base-Backbone interact. energy: 2.405 local terms energy: -140.047904 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -520.226108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668923 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -142.386 Base-Backbone interact. energy: 0.805 local terms energy: -143.753589 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.329 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -502.642160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606971 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.090 local terms energy: -126.269878 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -41.328 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -468.444988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033744 (E_RNA) where: Base-Base interactions energy: -340.330 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.550 local terms energy: -130.113876 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -494.902000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010579 (E_RNA) where: Base-Base interactions energy: -367.887 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.095 local terms energy: -128.028940 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -583.928302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092328 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.003 local terms energy: -155.606014 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.554203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728280 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.002 local terms energy: -168.628331 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -533.662676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997870 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.136 local terms energy: -154.277242 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.112 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: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -568.577886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904451 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.708839 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -559.612701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891290 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.002 local terms energy: -141.460424 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -525.636809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109659 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.323 local terms energy: -148.562572 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -518.211571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755670 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -142.561 Base-Backbone interact. energy: -1.186 local terms energy: -137.557618 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -488.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.191446 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -142.009 Base-Backbone interact. energy: 1.790 local terms energy: -120.174396 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -482.027393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312576 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -123.681 Base-Backbone interact. energy: 5.282 local terms energy: -138.449897 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -474.532349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017543 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -124.524 Base-Backbone interact. energy: 0.407 local terms energy: -131.181606 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -592.533582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686543 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.419 local terms energy: -171.277608 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -579.840854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563578 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.362 local terms energy: -154.898404 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -569.814911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302865 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.828 local terms energy: -155.399716 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.289 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -525.575659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816429 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -144.210 Base-Backbone interact. energy: -1.475 local terms energy: -131.231074 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -565.808371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374021 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.959110 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.380 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -529.121648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712434 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -138.629 Base-Backbone interact. energy: 0.261 local terms energy: -135.570156 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -499.565979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252829 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -133.783 Base-Backbone interact. energy: 0.158 local terms energy: -125.623148 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -510.108432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.108432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.657200 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -141.131 Base-Backbone interact. energy: 0.046 local terms energy: -127.555234 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -488.523093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.580041 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.691 local terms energy: -124.473746 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -472.483410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447550 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -128.702 Base-Backbone interact. energy: 0.207 local terms energy: -116.406837 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -593.110152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227084 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.004 local terms energy: -171.425414 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -581.350830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749858 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.122 local terms energy: -158.782034 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -574.558072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.776220 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.584 local terms energy: -161.776640 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -570.182144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216165 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.279 local terms energy: -155.567197 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.730 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -528.623625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.623625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.037906 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -144.517 Base-Backbone interact. energy: 0.440 local terms energy: -132.118927 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -40.967 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -535.403051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.403051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523913 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.044 local terms energy: -147.193670 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939482 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.679 local terms energy: -136.538987 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 2.719 (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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -503.526733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519469 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -132.941 Base-Backbone interact. energy: 3.767 local terms energy: -146.615968 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -485.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.274040 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.976 local terms energy: -129.191531 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -486.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007792 (E_RNA) where: Base-Base interactions energy: -342.490 where: short stacking energy: -130.795 Base-Backbone interact. energy: -2.238 local terms energy: -142.279262 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.566 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -584.781061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961967 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.001 local terms energy: -167.621546 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.046073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395530 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.007 local terms energy: -162.353174 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.739 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -561.676332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963068 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.144 local terms energy: -150.492705 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.973 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -563.467621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923405 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.001 local terms energy: -146.817963 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -532.583483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.583483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256550 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.005 local terms energy: -135.177776 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -518.508405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.721829 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -145.474 Base-Backbone interact. energy: 2.158 local terms energy: -128.740239 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -512.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007565 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -137.931 Base-Backbone interact. energy: -1.327 local terms energy: -128.923097 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -507.835244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.835244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.720704 (E_RNA) where: Base-Base interactions energy: -371.636 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.337 local terms energy: -137.421532 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -43.250 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -490.262464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.262464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508895 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.507 local terms energy: -126.851958 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 4.246 (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: 384 Temperature: 1.350000 Total energy: -471.467567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.467567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.074622 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -133.096 Base-Backbone interact. energy: 0.968 local terms energy: -121.124570 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -586.202796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308974 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -158.851637 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -576.007147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386898 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -156.377138 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -572.268033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771142 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.244 local terms energy: -160.923441 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -566.511285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192555 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.705431 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -535.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640040 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -143.877 Base-Backbone interact. energy: -1.127 local terms energy: -144.448934 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.846 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -508.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.470386 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -136.264 Base-Backbone interact. energy: 2.678 local terms energy: -135.355956 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -532.838239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.838239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272312 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -139.504 Base-Backbone interact. energy: 0.081 local terms energy: -144.352648 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -504.371161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.371161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450784 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.348 local terms energy: -136.449038 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.901 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -507.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232253 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.740 local terms energy: -143.832147 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 1.210 (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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -484.078942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707406 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.032 local terms energy: -123.604626 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -588.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301737 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.004 local terms energy: -166.814377 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -585.689002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902163 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.000 local terms energy: -163.402958 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -587.712018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033941 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.007 local terms energy: -165.493781 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864068 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.962365 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.476 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -520.021539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326083 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -137.548 Base-Backbone interact. energy: 1.249 local terms energy: -141.266811 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 1.305 (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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -532.227825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788707 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.771 local terms energy: -126.339428 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.906 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -526.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350540 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -145.558 Base-Backbone interact. energy: 2.169 local terms energy: -138.623747 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -505.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957499 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.001 local terms energy: -128.271862 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.595 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -489.682440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.682440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.160406 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -133.900 Base-Backbone interact. energy: 2.320 local terms energy: -122.682342 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -501.314162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.314162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.492656 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.467 local terms energy: -117.575949 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -39.285 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -588.159590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636302 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.007 local terms energy: -161.452859 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -586.144525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238105 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.002 local terms energy: -162.457581 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -572.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145851 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -147.428767 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.718 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -577.567132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741520 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.000 local terms energy: -156.809144 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -521.687226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090124 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -133.414 Base-Backbone interact. energy: -1.697 local terms energy: -138.427897 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -42.045 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -515.731643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935947 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.299 local terms energy: -126.359928 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.383 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -518.266702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.325710 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.184 local terms energy: -131.369191 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.747797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192086 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.220 local terms energy: -138.866639 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.557 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -500.811074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439809 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.258 local terms energy: -126.059692 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -491.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873549 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.007 local terms energy: -130.700498 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -585.741039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063205 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.003 local terms energy: -165.171153 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -589.229468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593739 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.000 local terms energy: -165.937511 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -575.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764400 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.003 local terms energy: -154.248648 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -571.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569347 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.239 local terms energy: -149.136767 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.532 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: 388 Temperature: 1.100000 Total energy: -522.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.605760 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -146.983 Base-Backbone interact. energy: 0.695 local terms energy: -139.406509 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -38.348 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -521.773312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.773312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248005 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -136.226 Base-Backbone interact. energy: 3.744 local terms energy: -140.575126 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -507.154401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.154401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.990933 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.022 local terms energy: -130.352767 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -39.496 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: 388 Temperature: 1.250000 Total energy: -494.544128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.755699 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -137.664 Base-Backbone interact. energy: 2.310 local terms energy: -130.469532 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -493.702433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692324 (E_RNA) where: Base-Base interactions energy: -359.962 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.271 local terms energy: -134.458771 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -476.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662074 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -130.670 Base-Backbone interact. energy: 0.137 local terms energy: -114.397529 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.804480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034885 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -163.832 Base-Backbone interact. energy: 0.565 local terms energy: -170.666931 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -585.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633976 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.005 local terms energy: -160.026830 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.242 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -573.471790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168270 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -163.503282 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.310 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -573.694840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246507 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.238 local terms energy: -156.583008 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.780 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -532.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128591 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -145.730 Base-Backbone interact. energy: -1.600 local terms energy: -141.861067 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.086 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: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -516.975091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389416 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -136.439 Base-Backbone interact. energy: 1.012 local terms energy: -137.890495 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -518.594605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759266 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -143.448 Base-Backbone interact. energy: 0.518 local terms energy: -129.634955 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -501.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692796 (E_RNA) where: Base-Base interactions energy: -369.039 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.343 local terms energy: -132.310998 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.684420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.684420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113469 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.027 local terms energy: -126.737739 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -485.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141900 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -132.700 Base-Backbone interact. energy: 2.240 local terms energy: -127.003492 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -39.291 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -590.755040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043872 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.003 local terms energy: -168.066565 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -581.666287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.820318 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -164.340 Base-Backbone interact. energy: 0.206 local terms energy: -156.361312 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -580.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600856 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.160650 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.333 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -572.545008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745832 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.852897 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.366 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -514.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.538423 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.367 local terms energy: -133.111411 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.209 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -536.594684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875258 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -150.404 Base-Backbone interact. energy: 3.548 local terms energy: -143.852070 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -42.533 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -515.430707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363302 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -139.984 Base-Backbone interact. energy: -1.545 local terms energy: -128.363374 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -37.210 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -515.815433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.815433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.122665 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -138.594 Base-Backbone interact. energy: -1.032 local terms energy: -140.045688 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.775 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: 390 Temperature: 1.300000 Total energy: -486.213320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.213320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.708153 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.345 local terms energy: -128.952613 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -490.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458461 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.854 local terms energy: -116.373555 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -588.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910452 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.003 local terms energy: -165.930266 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -589.450561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.450561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568155 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.000 local terms energy: -165.946867 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -570.509813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682709 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.395740 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -573.033413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192210 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.300 local terms energy: -159.855819 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.087 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -531.502763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031533 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -139.196 Base-Backbone interact. energy: 0.175 local terms energy: -143.222753 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -39.539 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -527.709948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944677 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -135.013 Base-Backbone interact. energy: 0.741 local terms energy: -141.670698 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -522.419548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231325 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.314 local terms energy: -141.924689 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.944 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: 391 Temperature: 1.250000 Total energy: -494.574450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.378883 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.309 local terms energy: -125.198443 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -511.150638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220941 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -140.353 Base-Backbone interact. energy: 0.582 local terms energy: -129.113327 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -37.809 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -472.226130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.059556 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.807 local terms energy: -123.641473 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -589.887255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231873 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.019 local terms energy: -165.139803 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.345 (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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -580.783687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063828 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -162.635827 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.005 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -570.379828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693006 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.003 local terms energy: -155.074973 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.829 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -576.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259346 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.042 local terms energy: -160.934726 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -527.130069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644981 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -137.118 Base-Backbone interact. energy: 0.231 local terms energy: -148.008483 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.408 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -521.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892864 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.278 local terms energy: -138.335495 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.881 (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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -509.359313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.359313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276104 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -132.521 Base-Backbone interact. energy: 1.532 local terms energy: -150.541398 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -511.808630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.889812 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -141.383 Base-Backbone interact. energy: -1.073 local terms energy: -127.944021 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.947 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -496.704973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.704973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403970 (E_RNA) where: Base-Base interactions energy: -366.831 where: short stacking energy: -136.961 Base-Backbone interact. energy: 0.772 local terms energy: -131.345104 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -39.389 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -501.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798135 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.685 local terms energy: -133.385271 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -593.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920021 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.000 local terms energy: -166.256966 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -582.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424281 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -162.463796 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.212675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769405 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.433406 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -533.282644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.282644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697382 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -142.917 Base-Backbone interact. energy: 3.426 local terms energy: -143.457796 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -40.559 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: 393 Temperature: 1.100000 Total energy: -568.220088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530839 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.042 local terms energy: -151.337704 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -487.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.426062 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -124.330 Base-Backbone interact. energy: 0.327 local terms energy: -130.625683 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -520.186298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.186298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.903432 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.207 local terms energy: -145.563606 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -508.173007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.173007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760922 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.868 local terms energy: -140.913774 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 2.588 (S_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: 393 Temperature: 1.300000 Total energy: -497.425611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425866 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -141.114 Base-Backbone interact. energy: 5.799 local terms energy: -114.413747 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -35.142 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -489.566633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342184 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -140.984 Base-Backbone interact. energy: 2.985 local terms energy: -118.124424 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -590.832989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083026 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.156 local terms energy: -164.388246 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -586.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745771 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.002 local terms energy: -163.387701 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -52.656 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: 394 Temperature: 1.000000 Total energy: -575.769100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175738 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.281 local terms energy: -158.532772 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -530.627014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.627014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205862 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -141.873 Base-Backbone interact. energy: -1.169 local terms energy: -138.404323 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.804446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401622 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -159.525148 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -497.208395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948313 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.352 local terms energy: -141.841789 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 4.740 (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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -523.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555057 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -142.330 Base-Backbone interact. energy: -1.290 local terms energy: -125.605916 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -502.618887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.777073 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.905 local terms energy: -109.919740 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -493.397708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172209 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -137.496 Base-Backbone interact. energy: 0.138 local terms energy: -124.506001 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -490.414151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.050875 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -131.528 Base-Backbone interact. energy: 1.675 local terms energy: -132.987515 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -588.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484574 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.213 local terms energy: -159.879538 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -584.828691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206543 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.000 local terms energy: -168.531599 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -579.461925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678062 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -159.614624 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -575.194073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352259 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.657679 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -536.953387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024734 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -150.901 Base-Backbone interact. energy: 0.923 local terms energy: -136.012433 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -523.759764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.759764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.196334 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -142.263 Base-Backbone interact. energy: -1.956 local terms energy: -146.738405 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -491.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397831 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -137.223 Base-Backbone interact. energy: 0.658 local terms energy: -137.351162 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -492.346905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836990 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.293 local terms energy: -131.529858 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -496.616184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.616184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005247 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.176 local terms energy: -135.009802 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -481.284937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853941 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.230 local terms energy: -127.314868 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -583.815436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401563 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.315 local terms energy: -163.398340 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -585.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438647 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.001 local terms energy: -167.146257 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -577.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736055 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.042 local terms energy: -158.603493 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.757 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: 396 Temperature: 1.050000 Total energy: -564.939234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.939234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202366 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -150.800543 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.328 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: 396 Temperature: 1.100000 Total energy: -544.058460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562389 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.480 local terms energy: -147.964081 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -532.109834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559141 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -140.232 Base-Backbone interact. energy: 0.326 local terms energy: -139.010909 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -497.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487453 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.638 local terms energy: -135.159583 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -477.233762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.818610 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.500 local terms energy: -141.532128 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -487.810612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713876 (E_RNA) where: Base-Base interactions energy: -355.960 where: short stacking energy: -126.665 Base-Backbone interact. energy: 4.705 local terms energy: -138.459805 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -468.441118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.441118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.834936 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.342 local terms energy: -95.943703 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -579.250362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585500 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.001 local terms energy: -156.799630 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -582.167494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500601 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.002 local terms energy: -162.794114 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.453 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888674 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.865430 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.644 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.400924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801185 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.803224 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.856 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -537.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723855 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -141.620 Base-Backbone interact. energy: 2.279 local terms energy: -150.514201 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -528.673576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.673576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.339491 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -141.808 Base-Backbone interact. energy: 2.874 local terms energy: -138.461756 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -40.117 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -503.885358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801482 (E_RNA) where: Base-Base interactions energy: -369.629 where: short stacking energy: -135.702 Base-Backbone interact. energy: 1.067 local terms energy: -136.240172 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -515.024270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.024270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678005 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -141.566 Base-Backbone interact. energy: 1.962 local terms energy: -130.347078 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.457 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -459.433822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.433822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.751948 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.540 local terms energy: -120.351250 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -471.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.003270 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.656 local terms energy: -119.081251 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -596.313738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.313738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379048 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.772735 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -580.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736468 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.005 local terms energy: -157.030161 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.811 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: 398 Temperature: 1.000000 Total energy: -581.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877187 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -163.148825 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -570.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952237 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.901797 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -530.119067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.119067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914545 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -142.384 Base-Backbone interact. energy: 0.608 local terms energy: -139.655109 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.689 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -526.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.693096 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -139.582 Base-Backbone interact. energy: 0.164 local terms energy: -142.907009 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -516.726096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.726096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268808 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -138.647 Base-Backbone interact. energy: 0.024 local terms energy: -146.835725 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -42.614 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -501.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607018 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -137.391 Base-Backbone interact. energy: 0.453 local terms energy: -133.547663 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -484.262885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.866425 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.818 local terms energy: -132.598816 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -453.024861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.205695 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -126.583 Base-Backbone interact. energy: 0.064 local terms energy: -111.940944 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511865 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.470417 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -580.111007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288026 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.014 local terms energy: -156.883924 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -573.258751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491994 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.301654 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -579.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184518 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.083 local terms energy: -155.591613 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.912 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -524.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821434 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -138.355 Base-Backbone interact. energy: 0.965 local terms energy: -144.544583 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -522.527345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182359 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.015 local terms energy: -142.705668 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.180 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -517.656113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.886411 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.370 local terms energy: -130.032936 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -493.095707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378731 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.006 local terms energy: -127.426823 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -35.889 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -504.389979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575158 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.899 local terms energy: -127.570792 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.185 (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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -451.384459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.155329 (E_RNA) where: Base-Base interactions energy: -329.844 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.469 local terms energy: -125.841969 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -592.003509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234846 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.001 local terms energy: -160.409022 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -51.425 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -582.580926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020799 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -161.188157 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -575.649493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774666 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.001 local terms energy: -165.023411 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -567.511065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584137 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.044 local terms energy: -151.824838 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -531.932448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497135 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -150.975 Base-Backbone interact. energy: 2.971 local terms energy: -134.753145 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -42.822 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -518.565851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896423 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -140.540 Base-Backbone interact. energy: 2.685 local terms energy: -142.950315 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -514.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627508 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.504 local terms energy: -135.130490 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.663 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -518.359830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782749 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.060 local terms energy: -130.060716 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -42.216 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -467.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213402 (E_RNA) where: Base-Base interactions energy: -347.965 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.014 local terms energy: -123.234733 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -504.391548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.391548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772819 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -141.412 Base-Backbone interact. energy: 0.348 local terms energy: -113.744725 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -38.734 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.816082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035617 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -168.648461 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -583.008139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455930 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.001 local terms energy: -156.567622 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -581.873408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913270 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.290 local terms energy: -164.962762 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.296 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.085318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468437 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.008 local terms energy: -157.957257 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.755 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: 401 Temperature: 1.100000 Total energy: -540.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279916 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.611 local terms energy: -146.517260 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.774 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -542.003421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.339352 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -146.620 Base-Backbone interact. energy: -1.699 local terms energy: -145.724001 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -527.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.397102 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -138.920 Base-Backbone interact. energy: 0.468 local terms energy: -135.941128 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.159 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -509.164944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.164944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092559 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.119 local terms energy: -132.462652 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -482.349425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.349425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213776 (E_RNA) where: Base-Base interactions energy: -350.083 where: short stacking energy: -120.810 Base-Backbone interact. energy: 0.059 local terms energy: -135.564022 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -490.038289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.038289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571045 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.770 local terms energy: -129.157238 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.262151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674803 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.061 local terms energy: -161.924477 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -579.994631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233145 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.000 local terms energy: -155.787639 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.383 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -570.371566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983673 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.159 local terms energy: -156.107011 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.485 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: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758708 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.041 local terms energy: -164.808502 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -538.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.338989 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -153.687 Base-Backbone interact. energy: -2.047 local terms energy: -133.220990 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -39.723 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -517.656676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661933 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -137.544 Base-Backbone interact. energy: 0.145 local terms energy: -136.225222 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -39.542 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -511.447217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.886444 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.358 local terms energy: -138.471036 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -503.416646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591410 (E_RNA) where: Base-Base interactions energy: -371.844 where: short stacking energy: -139.702 Base-Backbone interact. energy: 6.366 local terms energy: -141.113101 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -498.863081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.781177 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.760 local terms energy: -139.071729 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -34.424 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -469.176602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.899181 (E_RNA) where: Base-Base interactions energy: -352.794 where: short stacking energy: -131.386 Base-Backbone interact. energy: 1.430 local terms energy: -119.535033 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -592.674870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745250 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.020 local terms energy: -161.757628 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.491 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -573.863737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075093 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.018 local terms energy: -153.854351 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -577.010388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.294108 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.003 local terms energy: -150.236547 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -574.210642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425268 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.000 local terms energy: -155.536296 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -540.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173010 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -144.521 Base-Backbone interact. energy: 2.148 local terms energy: -139.342303 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -528.916301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763534 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -144.688 Base-Backbone interact. energy: -1.454 local terms energy: -138.962264 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -39.049 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -499.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286999 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -126.997 Base-Backbone interact. energy: -2.562 local terms energy: -129.253795 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -518.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237704 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.933 local terms energy: -137.395532 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.261 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -475.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.450253 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.840 local terms energy: -112.091487 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -460.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.548473 (E_RNA) where: Base-Base interactions energy: -343.828 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.632 local terms energy: -118.088872 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -34.324 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -577.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224418 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.245 local terms energy: -153.892382 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -583.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363825 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.045 local terms energy: -170.998549 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -578.736770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922059 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.156 local terms energy: -161.373319 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -562.093273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541726 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.003 local terms energy: -150.109984 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -537.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657257 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -148.296 Base-Backbone interact. energy: 1.156 local terms energy: -137.607027 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -41.209 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -525.171115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191416 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.637 local terms energy: -142.297546 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -37.911 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -507.981116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.981116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153126 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -140.696 Base-Backbone interact. energy: -2.732 local terms energy: -140.633433 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 6.172 (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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -492.533473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.533473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.326137 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -139.219 Base-Backbone interact. energy: -1.231 local terms energy: -123.348681 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -470.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184523 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.062 local terms energy: -110.761671 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -464.595890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.595890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.870385 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.077 local terms energy: -110.266266 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.274 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -585.917509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034068 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.000 local terms energy: -163.292942 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -584.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434653 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -161.596398 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -573.244883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315243 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.042 local terms energy: -151.547317 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -544.124977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738454 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -145.803 Base-Backbone interact. energy: 0.010 local terms energy: -151.043922 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.885 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -557.225972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420693 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.004 local terms energy: -149.429414 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.711 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -517.492949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.492949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211895 (E_RNA) where: Base-Base interactions energy: -379.526 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.298 local terms energy: -139.388175 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -528.863240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258129 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -141.931 Base-Backbone interact. energy: 2.200 local terms energy: -145.862695 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -500.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809825 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -138.921 Base-Backbone interact. energy: 1.483 local terms energy: -133.523000 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -455.609269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.609269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607722 (E_RNA) where: Base-Base interactions energy: -341.539 where: short stacking energy: -128.796 Base-Backbone interact. energy: 1.395 local terms energy: -118.463914 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -458.088231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.182129 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -125.685 Base-Backbone interact. energy: 3.114 local terms energy: -126.456531 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.282545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328675 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.001 local terms energy: -164.805266 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.705861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351684 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.238 local terms energy: -167.738018 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -576.121009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335745 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -157.497417 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -547.689368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524471 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -146.031 Base-Backbone interact. energy: 1.114 local terms energy: -154.527566 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -548.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783604 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.008 local terms energy: -144.603792 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -529.992794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.992794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445631 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.949 local terms energy: -131.789348 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.421 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -521.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.001492 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -134.064 Base-Backbone interact. energy: -1.718 local terms energy: -139.528776 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -509.456835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459449 (E_RNA) where: Base-Base interactions energy: -385.597 where: short stacking energy: -142.143 Base-Backbone interact. energy: 0.829 local terms energy: -125.691753 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -474.321257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.321257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670748 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.321 local terms energy: -123.756693 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -468.479821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.479821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538994 (E_RNA) where: Base-Base interactions energy: -340.607 where: short stacking energy: -129.568 Base-Backbone interact. energy: 0.722 local terms energy: -130.653674 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -586.963293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645206 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.003 local terms energy: -165.134199 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -581.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408731 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.309440 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -575.472608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782685 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -159.811918 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -538.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.407014 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.012 local terms energy: -124.194366 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -544.837683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189016 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -147.165 Base-Backbone interact. energy: 0.997 local terms energy: -153.181713 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -511.176347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146188 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -142.567 Base-Backbone interact. energy: -1.661 local terms energy: -132.056986 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.970 (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: 407 Temperature: 1.200000 Total energy: -513.480448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865810 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -143.537 Base-Backbone interact. energy: -1.068 local terms energy: -131.686032 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -497.997180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.997180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568824 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.919 local terms energy: -120.592046 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -471.807291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.807291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415475 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -134.031 Base-Backbone interact. energy: 1.688 local terms energy: -122.576215 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -494.167866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.167866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.919491 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.874 local terms energy: -113.940573 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -588.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411891 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.002 local terms energy: -166.517118 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.914 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -580.646555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799876 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.124 local terms energy: -159.522224 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.407 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -583.180294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235104 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.002 local terms energy: -156.913831 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -545.254986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555472 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.157 local terms energy: -136.872682 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -528.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.273193 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -146.091 Base-Backbone interact. energy: -1.096 local terms energy: -143.174814 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -535.856521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575740 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.435 local terms energy: -142.802054 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -487.799904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.270677 (E_RNA) where: Base-Base interactions energy: -363.729 where: short stacking energy: -139.801 Base-Backbone interact. energy: 4.797 local terms energy: -130.339284 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -39.172 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -502.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235987 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.055 local terms energy: -138.636047 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -473.142759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.142759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.812440 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.062 local terms energy: -119.287172 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -475.961391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.961391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457396 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.737 local terms energy: -124.330248 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -585.592439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802344 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.003 local terms energy: -166.502377 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -583.533653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256436 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.049 local terms energy: -157.495605 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -575.197714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266768 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.787 local terms energy: -154.529351 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.069 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -551.947108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225209 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.111 local terms energy: -147.040564 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -45.492 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -518.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916621 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -146.234 Base-Backbone interact. energy: 2.318 local terms energy: -134.256013 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -505.189464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294514 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.084 local terms energy: -143.488240 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.105 (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: 409 Temperature: 1.200000 Total energy: -518.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083665 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.861 local terms energy: -139.969741 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -486.550190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.550190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560512 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -128.304 Base-Backbone interact. energy: 1.048 local terms energy: -130.392780 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 4.010 (S_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: 409 Temperature: 1.300000 Total energy: -495.195915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.195915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121325 (E_RNA) where: Base-Base interactions energy: -361.673 where: short stacking energy: -128.925 Base-Backbone interact. energy: 0.469 local terms energy: -134.917811 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -478.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.164120 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -134.429 Base-Backbone interact. energy: 0.032 local terms energy: -124.537504 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -39.750 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -589.197626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395447 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.043 local terms energy: -171.579539 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -52.348 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: 410 Temperature: 0.950000 Total energy: -580.069443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175582 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.210 local terms energy: -159.038085 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -567.578829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017918 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.053 local terms energy: -155.617024 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -567.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622247 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.041 local terms energy: -150.756284 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -543.601216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769931 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -148.968 Base-Backbone interact. energy: 0.709 local terms energy: -139.556722 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -512.385393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.385393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908247 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.206 local terms energy: -145.067679 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -513.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706655 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -138.722 Base-Backbone interact. energy: 2.172 local terms energy: -132.501871 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -481.455177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.455177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.077779 (E_RNA) where: Base-Base interactions energy: -344.689 where: short stacking energy: -122.967 Base-Backbone interact. energy: 0.536 local terms energy: -140.924058 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -486.583698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445904 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -133.046 Base-Backbone interact. energy: 0.050 local terms energy: -135.692990 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -440.421158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.421158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.385917 (E_RNA) where: Base-Base interactions energy: -338.331 where: short stacking energy: -115.831 Base-Backbone interact. energy: 0.572 local terms energy: -107.626449 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 4.965 (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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -587.236436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422784 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.000 local terms energy: -156.133945 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -579.817700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735225 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.042 local terms energy: -153.034807 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -568.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508479 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -149.846649 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -538.993082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710618 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.269 local terms energy: -147.168196 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -559.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073339 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.962 local terms energy: -152.419595 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.313 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -531.155983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354626 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.097 local terms energy: -139.369038 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -504.909126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.909126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785984 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -137.789 Base-Backbone interact. energy: 1.010 local terms energy: -125.449501 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -494.282216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951224 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.521 local terms energy: -124.204109 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -34.940 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -461.700558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.700558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.211367 (E_RNA) where: Base-Base interactions energy: -342.211 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.242 local terms energy: -120.757453 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -446.910904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.910904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535443 (E_RNA) where: Base-Base interactions energy: -345.696 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.956 local terms energy: -100.883227 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -10.212 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -584.956000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649793 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.168 local terms energy: -169.337609 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -579.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446316 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -157.720263 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.543 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -552.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228396 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -151.579 Base-Backbone interact. energy: -1.957 local terms energy: -142.908504 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.234 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -556.612750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959847 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.012 local terms energy: -150.617539 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -563.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629220 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.557485 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.197 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -512.222834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558296 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -138.222 Base-Backbone interact. energy: -1.830 local terms energy: -135.359103 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -509.445153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700030 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.289 local terms energy: -133.126946 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -490.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693974 (E_RNA) where: Base-Base interactions energy: -368.724 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.648 local terms energy: -123.617216 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -477.369767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.369767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752031 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -136.562 Base-Backbone interact. energy: 1.586 local terms energy: -112.431320 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -422.920287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.920287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.943484 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.378 local terms energy: -109.649452 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 6.023 (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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -589.574269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085725 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.042 local terms energy: -158.860256 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -579.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670994 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.005 local terms energy: -166.763796 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -549.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794480 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.676 local terms energy: -148.589945 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.786 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -561.446935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050161 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.217 local terms energy: -141.278669 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -564.782384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116408 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.002 local terms energy: -160.721839 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.046 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -520.810833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356685 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.409 local terms energy: -144.210324 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -37.495 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -520.858419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495757 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.560 local terms energy: -142.019841 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -478.849215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.546418 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -133.090 Base-Backbone interact. energy: -1.397 local terms energy: -116.143068 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -484.212131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.212131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794294 (E_RNA) where: Base-Base interactions energy: -353.860 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.258 local terms energy: -132.676588 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -422.691328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983722 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -123.177 Base-Backbone interact. energy: -2.228 local terms energy: -114.612453 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 8.292 (S_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: 414 Temperature: 0.900000 Total energy: -577.518255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923977 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.589 local terms energy: -155.663843 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.335 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -578.104822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.104822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243371 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -165.103870 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.858 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -568.027106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320373 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.008 local terms energy: -153.463690 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -535.343964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.652755 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -143.576 Base-Backbone interact. energy: 2.697 local terms energy: -138.410218 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.260 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -562.723996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806622 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.652726 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -529.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870037 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.133 local terms energy: -146.937589 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.099 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -529.050522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045150 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -145.638 Base-Backbone interact. energy: 2.235 local terms energy: -139.024769 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -41.385 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -490.342073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.401548 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.149 local terms energy: -129.941031 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -487.017443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.363883 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -132.162 Base-Backbone interact. energy: 4.205 local terms energy: -136.703123 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -436.020985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.020985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.288979 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -116.055 Base-Backbone interact. energy: -1.191 local terms energy: -98.894504 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -578.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922474 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.043 local terms energy: -157.790593 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -578.047132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643250 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.280 local terms energy: -152.306826 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.596 (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: 415 Temperature: 1.000000 Total energy: -572.944158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545927 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.025 local terms energy: -156.487478 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -565.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686931 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.001 local terms energy: -155.652320 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.896 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -532.291363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.653521 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -140.830 Base-Backbone interact. energy: 1.568 local terms energy: -138.458677 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -522.839524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.839524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920444 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.101 local terms energy: -143.720688 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -40.019 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -506.921323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461850 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -128.841 Base-Backbone interact. energy: 0.025 local terms energy: -138.096333 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -491.187683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.386344 (E_RNA) where: Base-Base interactions energy: -365.711 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.189 local terms energy: -128.486134 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -475.342698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437688 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -134.442 Base-Backbone interact. energy: 4.082 local terms energy: -132.162193 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.778 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -437.456553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.456553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028963 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.040 local terms energy: -127.989856 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -586.572288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017328 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.005 local terms energy: -164.899688 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -576.509612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823631 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.003 local terms energy: -163.665307 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -574.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310353 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.321 local terms energy: -156.440484 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.205 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -568.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327127 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -155.125 Base-Backbone interact. energy: 0.495 local terms energy: -151.351356 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -540.851740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271854 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.332 local terms energy: -143.213063 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -529.150635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636727 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -137.195 Base-Backbone interact. energy: -1.160 local terms energy: -141.691798 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.593 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -505.095167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583049 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -143.101 Base-Backbone interact. energy: 0.065 local terms energy: -131.201043 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -510.456131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416561 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -140.466 Base-Backbone interact. energy: -3.046 local terms energy: -131.568916 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -411.513444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.357931 (E_RNA) where: Base-Base interactions energy: -312.288 where: short stacking energy: -105.561 Base-Backbone interact. energy: 0.891 local terms energy: -103.960549 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -30.081 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -449.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.875617 (E_RNA) where: Base-Base interactions energy: -332.418 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.863 local terms energy: -120.594275 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -37.017 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -587.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008964 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.952348 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -591.347389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514222 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -173.059174 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.788 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -565.750491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924617 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.002 local terms energy: -149.206036 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -571.494317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058336 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.000 local terms energy: -167.569723 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.385 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -539.359669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.359669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428823 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.613 local terms energy: -142.003399 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -42.152 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -536.687181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.687181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503056 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.016 local terms energy: -142.042944 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -522.854812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556912 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -139.028 Base-Backbone interact. energy: 1.228 local terms energy: -133.312149 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.706 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -424.115931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.115931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.125658 (E_RNA) where: Base-Base interactions energy: -311.572 where: short stacking energy: -107.756 Base-Backbone interact. energy: 1.885 local terms energy: -119.438605 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -502.641167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688826 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -132.586 Base-Backbone interact. energy: 0.063 local terms energy: -133.715464 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -398.041994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.041994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.480001 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.355 local terms energy: -115.479598 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 11.438 (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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -574.402989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778299 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.006 local terms energy: -156.012238 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -585.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014896 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.000 local terms energy: -159.851365 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -48.050 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -570.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597810 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.017 local terms energy: -161.892902 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -575.093369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.093369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388039 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.415 local terms energy: -147.761768 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -549.856291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212950 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.440 local terms energy: -144.777974 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -41.975 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: 418 Temperature: 1.150000 Total energy: -521.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040848 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -140.514 Base-Backbone interact. energy: 2.695 local terms energy: -139.327027 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -440.834665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.240797 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -104.769 Base-Backbone interact. energy: 1.233 local terms energy: -117.781936 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 6.406 (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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -510.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.309713 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.122 local terms energy: -127.172214 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -478.559950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.076811 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -128.789 Base-Backbone interact. energy: 0.024 local terms energy: -132.061744 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -40.369 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -408.899819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.899819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.994100 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.434 local terms energy: -117.458279 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 13.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -584.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265258 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.002 local terms energy: -163.945307 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -580.014143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356114 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.205 local terms energy: -158.395836 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.785 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -568.252552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.718919 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.250 local terms energy: -153.512655 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -576.554711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760237 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.007 local terms energy: -154.287818 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -528.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367814 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.569 local terms energy: -138.997525 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.235160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.235160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731465 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -138.575 Base-Backbone interact. energy: 2.321 local terms energy: -135.856062 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -413.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.187746 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -114.783 Base-Backbone interact. energy: 0.772 local terms energy: -119.448467 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -495.237518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.237518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.855202 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -134.010 Base-Backbone interact. energy: 0.815 local terms energy: -132.733483 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -495.244023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.244023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.598565 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.953 local terms energy: -130.100743 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -393.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.878267 (E_RNA) where: Base-Base interactions energy: -303.662 where: short stacking energy: -110.038 Base-Backbone interact. energy: 3.262 local terms energy: -111.478575 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 18.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -594.483258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705699 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.000 local terms energy: -172.074891 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.293 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -578.931054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130972 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -163.240079 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -568.480344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918856 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.002 local terms energy: -152.848479 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -562.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940824 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.006 local terms energy: -162.961782 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -526.560125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050686 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.244 local terms energy: -135.302451 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -508.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.357456 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -139.338 Base-Backbone interact. energy: 0.420 local terms energy: -124.239024 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -523.295276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.295276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570458 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -129.658 Base-Backbone interact. energy: 0.610 local terms energy: -141.190289 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -417.056594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.674718 (E_RNA) where: Base-Base interactions energy: -311.203 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.058 local terms energy: -121.883998 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -471.309224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.563176 (E_RNA) where: Base-Base interactions energy: -353.477 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.397 local terms energy: -119.689383 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.254 (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: 420 Temperature: 1.350000 Total energy: -399.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.369260 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.274 local terms energy: -132.094607 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -588.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508124 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.122 local terms energy: -168.010935 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -575.845227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952205 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.002 local terms energy: -158.865496 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.867 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -572.085320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706374 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.764400 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.914 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -569.625748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301585 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.002 local terms energy: -158.986123 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.288 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -547.699121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352852 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -147.263 Base-Backbone interact. energy: 0.352 local terms energy: -146.770103 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -40.568 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -531.153556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283153 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -138.457 Base-Backbone interact. energy: 1.046 local terms energy: -145.032384 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.591 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182377 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -144.792 Base-Backbone interact. energy: 0.404 local terms energy: -125.268450 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.568 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -497.962156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.962156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856660 (E_RNA) where: Base-Base interactions energy: -371.701 where: short stacking energy: -137.850 Base-Backbone interact. energy: 2.036 local terms energy: -132.449402 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -416.499364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.499364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.682201 (E_RNA) where: Base-Base interactions energy: -312.921 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.698 local terms energy: -111.063468 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 8.183 (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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -397.863428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.863428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834886 (E_RNA) where: Base-Base interactions energy: -285.993 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.327 local terms energy: -120.514348 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -589.188273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412808 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.176 local terms energy: -163.056760 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -589.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354801 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.000 local terms energy: -171.789472 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -575.715686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437075 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.588 local terms energy: -160.072036 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.159 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -574.462088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962525 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.007 local terms energy: -164.274191 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -536.445459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510815 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.456 local terms energy: -139.832803 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -42.625 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -529.451236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455624 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.440 local terms energy: -138.520165 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -514.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761408 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -140.217 Base-Backbone interact. energy: 3.447 local terms energy: -125.908741 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -502.839120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.839120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650033 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -141.929 Base-Backbone interact. energy: -1.608 local terms energy: -123.508945 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -383.358659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.358659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709403 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.454 local terms energy: -107.559629 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -405.593657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.593657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.295090 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.141 local terms energy: -104.595767 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 7.701 (S_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: 423 Temperature: 0.900000 Total energy: -594.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693425 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.002 local terms energy: -164.053293 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -580.425616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749002 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.122 local terms energy: -164.408071 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -574.148207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404140 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -154.989853 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.283 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.337634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671249 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.339497 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -533.226175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.226175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552337 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -146.413 Base-Backbone interact. energy: 0.846 local terms energy: -142.419508 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -42.834 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -529.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705763 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.366 local terms energy: -133.057907 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -42.053 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -523.064285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104463 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -135.874 Base-Backbone interact. energy: 2.787 local terms energy: -143.940635 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -491.715061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.715061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.365716 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -138.567 Base-Backbone interact. energy: 0.095 local terms energy: -125.358193 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -418.033394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.033394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.724064 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.082 local terms energy: -115.039381 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -396.401757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.401757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541868 (E_RNA) where: Base-Base interactions energy: -291.062 where: short stacking energy: -103.321 Base-Backbone interact. energy: 1.577 local terms energy: -117.057352 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -594.065985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250270 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.004 local terms energy: -168.493783 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -582.253625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432571 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.125 local terms energy: -165.401859 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -570.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.459567 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.003 local terms energy: -149.401148 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -575.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611730 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.575 local terms energy: -155.843347 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -540.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329475 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.388 local terms energy: -140.807682 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.405 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -534.461787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203573 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -142.621 Base-Backbone interact. energy: -1.891 local terms energy: -141.441272 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.073 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -513.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212935 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -140.624 Base-Backbone interact. energy: 1.250 local terms energy: -129.986023 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -519.083354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429971 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -148.846 Base-Backbone interact. energy: 3.869 local terms energy: -126.316747 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -406.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.172655 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.334 local terms energy: -113.847713 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -396.773048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.691861 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -107.922 Base-Backbone interact. energy: 0.705 local terms energy: -111.353384 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -585.164442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369051 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.197 local terms energy: -166.054052 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -577.103772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.103772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272432 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.587068 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -580.034187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379502 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.009 local terms energy: -167.867498 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -552.071504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827235 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -152.740 Base-Backbone interact. energy: -1.064 local terms energy: -141.342531 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.639 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -571.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399777 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.019 local terms energy: -157.264866 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -529.347745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.021948 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.838 local terms energy: -127.286807 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -506.930300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.930300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.249857 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.165 local terms energy: -138.939832 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -511.310170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.310170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758686 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -136.485 Base-Backbone interact. energy: 3.029 local terms energy: -134.351332 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -399.745233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.040280 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -112.169 Base-Backbone interact. energy: 1.522 local terms energy: -112.494761 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 9.295 (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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -419.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.048591 (E_RNA) where: Base-Base interactions energy: -306.280 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.465 local terms energy: -116.303539 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -589.246888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338971 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.242 local terms energy: -163.978432 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -585.452480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617709 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.041 local terms energy: -156.013686 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -579.950486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454804 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.238 local terms energy: -162.723500 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -546.731846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549917 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -147.362 Base-Backbone interact. energy: 2.087 local terms energy: -144.811210 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -560.851791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171809 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.003 local terms energy: -145.036208 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.981 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -529.853558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756369 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -147.154 Base-Backbone interact. energy: 0.205 local terms energy: -137.807248 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -527.840901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121089 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.145 local terms energy: -134.258278 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -485.390921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894588 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.349 local terms energy: -132.588450 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -461.659749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.659749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842792 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.882 local terms energy: -108.244745 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -379.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.584494 (E_RNA) where: Base-Base interactions energy: -282.170 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.488 local terms energy: -114.926731 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 18.061 (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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -582.819481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167527 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.010 local terms energy: -169.257310 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.348 (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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -579.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265627 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.005 local terms energy: -161.398478 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -572.248668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873806 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.008 local terms energy: -162.162228 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.475 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -576.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724985 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.002 local terms energy: -148.862618 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -533.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660430 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -145.360 Base-Backbone interact. energy: 0.057 local terms energy: -139.022858 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.300 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -522.348865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881101 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.902 local terms energy: -127.209339 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -512.948324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014387 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.758 local terms energy: -136.914667 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -502.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171229 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.343 local terms energy: -123.442042 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -415.640605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.640605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.930174 (E_RNA) where: Base-Base interactions energy: -311.264 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.027 local terms energy: -113.638628 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -388.427659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355213 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.964 local terms energy: -104.615166 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -588.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079215 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.000 local terms energy: -155.926375 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.945 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -591.511642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943519 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.000 local terms energy: -169.025233 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -575.120268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282936 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.241 local terms energy: -158.909263 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -563.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686575 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.001 local terms energy: -149.272850 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -529.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579506 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -144.768 Base-Backbone interact. energy: 0.914 local terms energy: -137.387130 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 2.434 (S_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: 428 Temperature: 1.150000 Total energy: -523.243969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.243969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754445 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -136.844 Base-Backbone interact. energy: 2.008 local terms energy: -136.392884 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -533.832269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.832269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719062 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.193 local terms energy: -139.507981 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -500.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.309251 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -135.474 Base-Backbone interact. energy: 0.976 local terms energy: -130.241589 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -391.885417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.885417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.760875 (E_RNA) where: Base-Base interactions energy: -286.561 where: short stacking energy: -105.503 Base-Backbone interact. energy: -1.641 local terms energy: -111.559129 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 7.875 (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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -424.199412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.199412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.274188 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -106.355 Base-Backbone interact. energy: 0.894 local terms energy: -97.855919 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -584.358256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472549 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.631 local terms energy: -163.588104 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.005 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.053950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555667 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.005 local terms energy: -162.776856 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -581.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114592 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -153.043296 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -538.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722263 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.334 local terms energy: -148.356367 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.694 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -561.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854136 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.002 local terms energy: -150.463590 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -532.370668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.370668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728920 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.771 local terms energy: -135.435739 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -530.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644384 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -146.216 Base-Backbone interact. energy: 0.461 local terms energy: -125.976550 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -504.766300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.434442 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.460 local terms energy: -139.716110 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -399.154958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.154958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.549353 (E_RNA) where: Base-Base interactions energy: -301.124 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.448 local terms energy: -104.299950 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -448.922821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.572914 (E_RNA) where: Base-Base interactions energy: -333.635 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.035 local terms energy: -118.903203 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -591.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729020 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -164.748814 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -579.234743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745476 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.290 local terms energy: -163.816259 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.511 (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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019449 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.000 local terms energy: -160.076319 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.683 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -532.403869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.516264 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -147.985 Base-Backbone interact. energy: 0.837 local terms energy: -135.961600 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.150710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314291 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.122 local terms energy: -168.673227 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -514.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.386781 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -136.920 Base-Backbone interact. energy: 0.342 local terms energy: -147.844747 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -524.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244754 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.167 local terms energy: -140.986506 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -505.414117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.414117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.612370 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -138.663 Base-Backbone interact. energy: 5.078 local terms energy: -135.909263 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -477.016378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.016378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.625742 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.114 local terms energy: -128.028368 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -386.374090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529833 (E_RNA) where: Base-Base interactions energy: -285.859 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.235 local terms energy: -106.015536 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -590.797832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028528 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.002 local terms energy: -165.139103 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.548048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739521 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.002 local terms energy: -167.393961 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.813 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -571.453631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817318 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.281 local terms energy: -158.146922 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -566.645310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884594 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.048 local terms energy: -151.370280 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -538.692113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.952365 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.477 local terms energy: -132.595879 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.071 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -526.263867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117552 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -140.210 Base-Backbone interact. energy: 3.766 local terms energy: -137.019233 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.831 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -502.906270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.906270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.846794 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -131.644 Base-Backbone interact. energy: 0.872 local terms energy: -138.005305 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -494.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699708 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -129.894 Base-Backbone interact. energy: 0.226 local terms energy: -129.923986 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -497.599205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.985828 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -140.410 Base-Backbone interact. energy: 3.569 local terms energy: -123.916188 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -355.614287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.614287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396470 (E_RNA) where: Base-Base interactions energy: -285.525 where: short stacking energy: -101.101 Base-Backbone interact. energy: 0.322 local terms energy: -79.192961 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -590.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422349 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.001 local terms energy: -169.133714 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -587.321202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838915 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.020 local terms energy: -164.985985 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -576.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194371 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.007 local terms energy: -161.237308 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.969 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -567.941902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184960 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.007 local terms energy: -154.022908 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -525.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288141 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -142.184 Base-Backbone interact. energy: 3.080 local terms energy: -148.555767 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -528.503660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065990 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -141.610 Base-Backbone interact. energy: 0.640 local terms energy: -136.712160 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.562 (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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -506.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619864 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.307 local terms energy: -129.028060 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.302 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -517.953709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.953709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204933 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.338 local terms energy: -134.071321 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -502.157907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.711465 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -145.494 Base-Backbone interact. energy: 0.024 local terms energy: -123.213513 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -379.418079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.418079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877996 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -95.201 Base-Backbone interact. energy: 1.264 local terms energy: -104.044740 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -594.452623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779580 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.000 local terms energy: -161.389284 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -584.783537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001098 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.000 local terms energy: -159.199585 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -580.161227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349933 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.000 local terms energy: -167.261423 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.301 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: 433 Temperature: 1.050000 Total energy: -565.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392524 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.413311 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.598 (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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -515.909014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534607 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -134.791 Base-Backbone interact. energy: 0.793 local terms energy: -134.818844 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 1.626 (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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -525.631395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165939 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -144.393 Base-Backbone interact. energy: 3.451 local terms energy: -140.080033 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -489.405219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.405219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559520 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.349 local terms energy: -143.380727 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -501.655406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.405584 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -133.491 Base-Backbone interact. energy: 1.969 local terms energy: -131.257567 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -494.065423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.040095 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -132.578 Base-Backbone interact. energy: 1.595 local terms energy: -130.248837 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -378.083516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.083516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.772798 (E_RNA) where: Base-Base interactions energy: -271.304 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.218 local terms energy: -114.250728 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -24.657 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -591.418410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621255 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.007 local terms energy: -165.276641 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -575.690939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653477 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -154.173399 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -49.774 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -570.640031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086549 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.289 local terms energy: -152.238123 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -571.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249771 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.470527 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -529.744053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.744053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103309 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -137.010 Base-Backbone interact. energy: -1.229 local terms energy: -147.067827 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -528.264283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.342866 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.802 local terms energy: -150.180060 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 2.079 (S_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: 434 Temperature: 1.200000 Total energy: -501.465869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.596032 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -132.228 Base-Backbone interact. energy: -1.693 local terms energy: -128.334007 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -484.907106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713741 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -132.083 Base-Backbone interact. energy: 0.957 local terms energy: -132.165204 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -475.929176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.929176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467008 (E_RNA) where: Base-Base interactions energy: -362.806 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.201 local terms energy: -115.460025 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -366.851237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810727 (E_RNA) where: Base-Base interactions energy: -276.069 where: short stacking energy: -92.689 Base-Backbone interact. energy: 0.901 local terms energy: -102.643071 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 10.959 (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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.600493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768589 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -167.774950 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -580.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461673 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.004 local terms energy: -162.682880 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -573.353325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724035 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.012 local terms energy: -156.569467 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -569.053900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282789 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.010 local terms energy: -140.297007 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -526.472707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985750 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -146.314 Base-Backbone interact. energy: 2.496 local terms energy: -135.959474 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.441 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -517.655473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.655473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.543380 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -140.565 Base-Backbone interact. energy: -1.833 local terms energy: -135.344946 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -39.204 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -512.440602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419394 (E_RNA) where: Base-Base interactions energy: -379.083 where: short stacking energy: -142.507 Base-Backbone interact. energy: -1.812 local terms energy: -134.524239 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 2.979 (S_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: 435 Temperature: 1.250000 Total energy: -513.883371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593158 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -142.888 Base-Backbone interact. energy: 0.073 local terms energy: -120.389792 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -465.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.674068 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -132.432 Base-Backbone interact. energy: 9.616 local terms energy: -116.075933 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -377.439811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.439811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.904519 (E_RNA) where: Base-Base interactions energy: -283.602 where: short stacking energy: -102.079 Base-Backbone interact. energy: -1.193 local terms energy: -99.109703 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -598.723020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259430 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -170.070768 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -582.853404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229678 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.002 local terms energy: -167.270002 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.629 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -571.724768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257031 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.281152 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -47.909 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -555.832311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.832311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050579 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.001 local terms energy: -146.540889 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -535.404206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.404206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.920323 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.472 local terms energy: -142.683649 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -506.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085089 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.406 local terms energy: -134.622807 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.383 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -509.331022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.331022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881855 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -131.491 Base-Backbone interact. energy: 0.060 local terms energy: -131.614061 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -495.132277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.132277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321614 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.820 local terms energy: -131.728346 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -483.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.478275 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -138.044 Base-Backbone interact. energy: 4.085 local terms energy: -136.514351 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.385 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -372.348825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.220533 (E_RNA) where: Base-Base interactions energy: -277.911 where: short stacking energy: -94.008 Base-Backbone interact. energy: -1.162 local terms energy: -101.300668 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -586.066416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129289 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.195165 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -583.400657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516887 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.000 local terms energy: -154.516745 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -573.866340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403486 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.299 local terms energy: -163.711800 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -555.764223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184792 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.001 local terms energy: -150.165538 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -532.852379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.852379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522319 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -148.222 Base-Backbone interact. energy: -1.224 local terms energy: -143.939927 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -529.617690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.617690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.352124 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.355 local terms energy: -143.958810 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -511.511382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.511382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529200 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -142.296 Base-Backbone interact. energy: 0.802 local terms energy: -137.131118 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -489.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.688576 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.288 local terms energy: -134.903488 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.920 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -493.386218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425137 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.051 local terms energy: -116.679698 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -381.876405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228206 (E_RNA) where: Base-Base interactions energy: -279.980 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.377 local terms energy: -102.871284 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -586.245458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581061 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.124 local terms energy: -166.280551 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -587.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185409 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.028595 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -573.740252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182249 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.211 local terms energy: -152.602711 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -569.344816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915829 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.135736 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -531.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.614557 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -150.780 Base-Backbone interact. energy: 0.626 local terms energy: -136.940121 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -522.663015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369552 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -143.852 Base-Backbone interact. energy: -2.239 local terms energy: -128.285264 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.311 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -499.255276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103925 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.328 local terms energy: -127.981838 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.442 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -508.210951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031176 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -136.484 Base-Backbone interact. energy: 0.200 local terms energy: -134.128422 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -498.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844276 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.138 local terms energy: -117.089251 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.578 (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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -401.972694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.972694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041041 (E_RNA) where: Base-Base interactions energy: -307.373 where: short stacking energy: -107.588 Base-Backbone interact. energy: 7.188 local terms energy: -104.855847 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -23.237 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -595.550930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598767 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.239 local terms energy: -169.576247 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -575.336003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644986 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.000 local terms energy: -160.860790 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.541 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -575.534556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735210 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.003 local terms energy: -163.291004 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.212 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: 439 Temperature: 1.050000 Total energy: -560.298149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673150 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.002 local terms energy: -155.125142 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -528.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320157 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -147.472 Base-Backbone interact. energy: 1.249 local terms energy: -135.863201 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -494.178621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.178621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.728532 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.357 local terms energy: -134.693241 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 3.550 (S_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: 439 Temperature: 1.200000 Total energy: -531.654658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482172 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -139.720 Base-Backbone interact. energy: 0.756 local terms energy: -144.044916 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -500.157336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124007 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.647 local terms energy: -126.128174 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -506.563008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.563008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520673 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.195 local terms energy: -124.460722 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -375.960578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.967381 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -102.410 Base-Backbone interact. energy: 6.470 local terms energy: -110.103664 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -586.554793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905897 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.659899 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -584.668479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870199 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.913751 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -575.373786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502732 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.002 local terms energy: -155.240976 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.166120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692969 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.384889 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.527 (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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -538.396570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130169 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.799 local terms energy: -144.825078 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -490.143302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.143302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.082666 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -127.782 Base-Backbone interact. energy: 2.343 local terms energy: -132.691060 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.724 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -506.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680659 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -140.417 Base-Backbone interact. energy: -1.015 local terms energy: -135.873707 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -501.794523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.794523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613890 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.041 local terms energy: -121.124630 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -493.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710953 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -141.106 Base-Backbone interact. energy: 1.353 local terms energy: -132.376738 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -379.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.228010 (E_RNA) where: Base-Base interactions energy: -282.194 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.484 local terms energy: -103.549414 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 7.179 (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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -591.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355753 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.003 local terms energy: -166.794677 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -578.941655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548160 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.249385 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.607 (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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.664437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900277 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.002 local terms energy: -157.559914 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.734196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912095 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.180 local terms energy: -159.570232 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -536.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185027 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -145.271 Base-Backbone interact. energy: 0.545 local terms energy: -135.831112 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -542.961193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637994 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -144.715 Base-Backbone interact. energy: -1.060 local terms energy: -143.177342 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -37.082 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -485.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621187 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.216 local terms energy: -116.699938 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -515.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492132 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -143.216 Base-Backbone interact. energy: 0.502 local terms energy: -124.087070 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -506.122706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.122706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880738 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.015 local terms energy: -143.535636 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -42.190 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -394.968807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.083740 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -108.587 Base-Backbone interact. energy: 0.457 local terms energy: -115.288812 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -591.522675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856000 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.487 local terms energy: -164.122073 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -52.149 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -587.608936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023579 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.000 local terms energy: -167.792206 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -570.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228694 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.001 local terms energy: -155.988315 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -567.228322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361772 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.142 local terms energy: -151.608564 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -536.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438368 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -142.015 Base-Backbone interact. energy: -1.695 local terms energy: -140.545770 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -519.552308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867836 (E_RNA) where: Base-Base interactions energy: -385.735 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.195 local terms energy: -135.425849 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -495.148451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.148451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.303467 (E_RNA) where: Base-Base interactions energy: -353.947 where: short stacking energy: -123.460 Base-Backbone interact. energy: 3.064 local terms energy: -148.419734 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 4.155 (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: 442 Temperature: 1.250000 Total energy: -471.607252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.264589 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.322 local terms energy: -123.233775 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -508.469827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.338499 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -144.567 Base-Backbone interact. energy: 0.512 local terms energy: -122.327463 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.048 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -382.388128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.388128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.373168 (E_RNA) where: Base-Base interactions energy: -298.390 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.762 local terms energy: -89.220963 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -591.887644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762995 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.003 local terms energy: -165.807186 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.030 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: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -587.503984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445508 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.009 local terms energy: -162.116656 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -576.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427282 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.000 local terms energy: -159.449420 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.791735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375374 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.243 local terms energy: -162.319801 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.984 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -544.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770530 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -146.820 Base-Backbone interact. energy: -1.469 local terms energy: -145.503711 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -40.110 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -520.434322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.712407 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -143.315 Base-Backbone interact. energy: 0.107 local terms energy: -136.103547 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -513.380301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558990 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -145.839 Base-Backbone interact. energy: 0.257 local terms energy: -134.919819 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -509.669798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.669798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289351 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.227 local terms energy: -132.809003 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.620 (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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -468.105707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.105707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.537270 (E_RNA) where: Base-Base interactions energy: -346.892 where: short stacking energy: -130.802 Base-Backbone interact. energy: 0.287 local terms energy: -125.932913 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -34.743 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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -385.769193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.646595 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -108.853 Base-Backbone interact. energy: -1.780 local terms energy: -122.879148 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -588.362764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581722 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.171069 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -587.258365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635104 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.002 local terms energy: -168.842198 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.250 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -579.473282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074033 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.001 local terms energy: -157.853570 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.953 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -570.788131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484122 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.159 local terms energy: -148.164464 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -524.671827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055119 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -139.596 Base-Backbone interact. energy: 0.679 local terms energy: -134.233702 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.138995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287324 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.428 local terms energy: -142.994349 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 2.148 (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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -513.251836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837832 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -133.830 Base-Backbone interact. energy: -1.321 local terms energy: -148.427580 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -511.485726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.427472 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.249 local terms energy: -141.907390 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -468.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877822 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.876 local terms energy: -119.811507 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.288 (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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -382.754840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.747778 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -98.169 Base-Backbone interact. energy: 0.819 local terms energy: -110.871111 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -593.871467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988642 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.017 local terms energy: -165.416517 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -51.494 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -584.539195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631726 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.003 local terms energy: -160.646049 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.282 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -588.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986322 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.011 local terms energy: -163.111069 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -576.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559158 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.002 local terms energy: -160.736722 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -542.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301373 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -137.124 Base-Backbone interact. energy: 0.108 local terms energy: -137.305169 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.082 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -514.207448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852353 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.344 local terms energy: -136.238135 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.121 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -519.477561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485023 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -144.575 Base-Backbone interact. energy: 2.153 local terms energy: -130.169297 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -39.557 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -509.958770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740845 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -138.014 Base-Backbone interact. energy: 2.720 local terms energy: -139.566534 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -479.953260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.953260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.621553 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.280 local terms energy: -127.998329 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -350.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984537 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -91.309 Base-Backbone interact. energy: 2.728 local terms energy: -94.330293 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -587.801518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343408 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.010 local terms energy: -157.418008 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.369 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: 446 Temperature: 0.950000 Total energy: -593.440042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762266 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.002 local terms energy: -166.685692 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -581.659867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981718 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.014 local terms energy: -156.465753 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -571.264780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735557 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.000 local terms energy: -155.901036 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.277 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -525.296203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177318 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -146.553 Base-Backbone interact. energy: 0.646 local terms energy: -135.214403 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.840 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -509.212173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561710 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.390 local terms energy: -125.020100 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -509.819212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625501 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.835 local terms energy: -122.455886 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.738 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -506.206528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.504709 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -135.287 Base-Backbone interact. energy: 4.586 local terms energy: -132.663788 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.485 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -379.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.808431 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.488 local terms energy: -110.249415 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -440.849713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.849713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.154986 (E_RNA) where: Base-Base interactions energy: -331.748 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.426 local terms energy: -110.981237 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -586.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278604 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.279 local terms energy: -162.604274 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -581.882030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019832 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.002 local terms energy: -159.360034 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -574.905812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936286 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.009 local terms energy: -166.016241 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -567.151944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405532 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.001 local terms energy: -151.448278 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.708 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -533.256115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461072 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -142.703 Base-Backbone interact. energy: 0.534 local terms energy: -130.139513 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.368 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -512.511299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.885655 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -138.812 Base-Backbone interact. energy: 0.120 local terms energy: -144.710340 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -38.507 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -506.324552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385730 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -133.464 Base-Backbone interact. energy: 0.689 local terms energy: -146.185457 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -38.616 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -514.442591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877718 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -136.428 Base-Backbone interact. energy: -1.258 local terms energy: -131.356838 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -42.506 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -371.721222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.721222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.264051 (E_RNA) where: Base-Base interactions energy: -281.922 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.569 local terms energy: -92.773460 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -432.882149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.882149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579132 (E_RNA) where: Base-Base interactions energy: -319.512 where: short stacking energy: -114.931 Base-Backbone interact. energy: 0.758 local terms energy: -118.825005 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 4.697 (S_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: 448 Temperature: 0.900000 Total energy: -589.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744617 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -165.933448 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.480 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -583.299672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627234 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.002 local terms energy: -165.865891 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -581.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164412 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.002 local terms energy: -158.132865 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -564.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346107 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.413 local terms energy: -160.791140 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -522.320204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.320204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988499 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.122 local terms energy: -141.411842 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -40.216 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -528.204125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678593 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -144.718 Base-Backbone interact. energy: 0.622 local terms energy: -134.351040 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -496.880370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.108021 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -139.587 Base-Backbone interact. energy: -1.092 local terms energy: -119.042922 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.228 (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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -503.500231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.500231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382308 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -131.635 Base-Backbone interact. energy: -1.259 local terms energy: -117.442495 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -465.553564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.043037 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.425 local terms energy: -128.195782 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -357.816162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813437 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.500 local terms energy: -111.344426 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 4.997 (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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -587.036954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205613 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.002 local terms energy: -159.017710 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -589.804840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165859 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.630702 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.153 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -572.647211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923801 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.016 local terms energy: -159.901174 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -567.388897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470561 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.005 local terms energy: -155.150370 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -530.976427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769668 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.724 local terms energy: -150.022895 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -514.864729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.516328 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -143.772 Base-Backbone interact. energy: 0.679 local terms energy: -135.216390 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.652 (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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -501.450681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.232900 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -143.539 Base-Backbone interact. energy: -1.080 local terms energy: -132.558397 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -497.129924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.129924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881695 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -139.660 Base-Backbone interact. energy: 3.417 local terms energy: -128.416330 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -483.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.887071 (E_RNA) where: Base-Base interactions energy: -357.933 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.170 local terms energy: -128.539509 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -399.788593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.281313 (E_RNA) where: Base-Base interactions energy: -298.714 where: short stacking energy: -103.315 Base-Backbone interact. energy: 0.924 local terms energy: -108.492145 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -586.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431566 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.002 local terms energy: -163.522164 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -587.642897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104206 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -161.788147 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -49.611 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -575.230735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662291 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.280 local terms energy: -167.592862 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -570.914412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633409 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -163.119 Base-Backbone interact. energy: 0.105 local terms energy: -149.709374 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -544.250966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778041 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -141.322 Base-Backbone interact. energy: -1.532 local terms energy: -145.702363 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.037 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -508.040708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.040708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041116 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -139.610 Base-Backbone interact. energy: 1.700 local terms energy: -140.751157 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -509.351407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.841154 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -141.080 Base-Backbone interact. energy: 2.978 local terms energy: -133.890456 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -499.549847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.549847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479609 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -134.268 Base-Backbone interact. energy: 1.568 local terms energy: -138.890403 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -458.071798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.071798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161635 (E_RNA) where: Base-Base interactions energy: -341.350 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.245 local terms energy: -127.438229 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -419.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.120378 (E_RNA) where: Base-Base interactions energy: -310.310 where: short stacking energy: -108.691 Base-Backbone interact. energy: 0.384 local terms energy: -118.194153 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -587.260919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280569 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.006 local terms energy: -164.961354 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.455 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -573.141876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289220 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -158.645 Base-Backbone interact. energy: 0.868 local terms energy: -149.397129 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -588.206203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413686 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.006 local terms energy: -165.686922 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.957 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.310219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526873 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -152.086 Base-Backbone interact. energy: 0.514 local terms energy: -165.145122 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -531.366409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056475 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -149.194 Base-Backbone interact. energy: 1.143 local terms energy: -129.108083 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -40.522 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -522.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.558514 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -137.152 Base-Backbone interact. energy: 3.410 local terms energy: -138.433646 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -36.868 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -503.755034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.755034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.455077 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -142.863 Base-Backbone interact. energy: 0.109 local terms energy: -116.871420 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.080 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -456.444436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.444436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.277709 (E_RNA) where: Base-Base interactions energy: -335.799 where: short stacking energy: -119.804 Base-Backbone interact. energy: -1.110 local terms energy: -128.368692 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 8.833 (S_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: 451 Temperature: 1.300000 Total energy: -480.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469609 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -133.168 Base-Backbone interact. energy: 0.098 local terms energy: -115.980869 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -415.226821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.226821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.941251 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -121.654 Base-Backbone interact. energy: -1.689 local terms energy: -128.057501 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -595.842366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075577 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.000 local terms energy: -174.125552 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.300 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -587.771881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927214 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -161.891 Base-Backbone interact. energy: 0.114 local terms energy: -162.353752 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -578.508147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920611 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.160 local terms energy: -160.696758 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -571.274968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789621 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.475084 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -544.444827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963180 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -148.115 Base-Backbone interact. energy: -1.286 local terms energy: -147.028835 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -546.919175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727077 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -148.232 Base-Backbone interact. energy: -1.793 local terms energy: -146.347309 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -532.431672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.846002 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -145.313 Base-Backbone interact. energy: 0.034 local terms energy: -142.049894 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -467.887406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.887406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.527764 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -132.725 Base-Backbone interact. energy: 2.723 local terms energy: -122.152283 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -497.829214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922576 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -132.296 Base-Backbone interact. energy: 0.384 local terms energy: -133.426686 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -437.450428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.121627 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -119.339 Base-Backbone interact. energy: 3.772 local terms energy: -109.468948 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -584.977941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475980 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -155.672770 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -50.602 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -580.886656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302595 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.007 local terms energy: -162.909976 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.481 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -576.234384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368138 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.003 local terms energy: -159.670413 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -51.918 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -567.148959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312157 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.505521 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -531.722839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947412 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.369 local terms energy: -137.393687 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -34.385 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -544.925790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021161 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.153 local terms energy: -136.513835 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -524.933092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544304 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -143.960 Base-Backbone interact. energy: -1.774 local terms energy: -134.651875 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -504.165477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958932 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.993 local terms energy: -138.222668 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -467.853760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.853760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043821 (E_RNA) where: Base-Base interactions energy: -345.779 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.007 local terms energy: -126.257784 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -418.937615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.937615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.438099 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -106.568 Base-Backbone interact. energy: 2.505 local terms energy: -111.702058 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 7.500 (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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.745907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376499 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -162.920500 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.181 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -573.756280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219571 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -160.401 Base-Backbone interact. energy: 0.610 local terms energy: -158.137092 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -578.776885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868021 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.051 local terms energy: -162.517441 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.352 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: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -571.290963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458499 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.001 local terms energy: -153.378256 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -524.291034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.291034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416668 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -145.060 Base-Backbone interact. energy: 0.235 local terms energy: -131.767226 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -519.354768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.613090 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.751 local terms energy: -129.889600 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -37.986 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -510.177202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151764 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.021 local terms energy: -145.580897 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 3.975 (S_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: 454 Temperature: 1.250000 Total energy: -503.477921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469357 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -133.072 Base-Backbone interact. energy: -1.499 local terms energy: -129.917658 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -40.406 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -480.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.119231 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.498 local terms energy: -126.020383 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -433.265737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.265737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.898718 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -114.038 Base-Backbone interact. energy: 2.255 local terms energy: -135.404367 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -587.029128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650461 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.009 local terms energy: -164.831359 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -572.695013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212978 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.009 local terms energy: -148.179776 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -560.116192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821040 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.001 local terms energy: -151.483161 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -566.307660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344276 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.002 local terms energy: -156.890900 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.496 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -535.830333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830574 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -150.799 Base-Backbone interact. energy: 1.366 local terms energy: -127.718595 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -41.533 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -531.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672022 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -140.817 Base-Backbone interact. energy: 0.479 local terms energy: -139.008093 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -36.701 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -506.791077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157120 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -140.881 Base-Backbone interact. energy: 1.263 local terms energy: -127.656325 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -508.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904560 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.993 local terms energy: -124.582028 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -37.869 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -481.906481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865474 (E_RNA) where: Base-Base interactions energy: -351.346 where: short stacking energy: -135.867 Base-Backbone interact. energy: 4.162 local terms energy: -136.680994 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -40.078 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -392.810279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.810279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.370387 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -107.564 Base-Backbone interact. energy: 1.039 local terms energy: -102.808122 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -583.547397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675432 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.486 local terms energy: -162.777009 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -577.416873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779753 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.015 local terms energy: -149.108345 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.593 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -575.874598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336174 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.159 local terms energy: -151.328121 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -553.271412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510345 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.286 local terms energy: -143.855645 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.293 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -526.969901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.969901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.048432 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -139.375 Base-Backbone interact. energy: 2.518 local terms energy: -142.356516 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.079 (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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -529.226684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742410 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.208 local terms energy: -126.289946 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -535.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170921 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -146.210 Base-Backbone interact. energy: 1.358 local terms energy: -140.812410 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -481.910775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.910775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330458 (E_RNA) where: Base-Base interactions energy: -362.199 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.705 local terms energy: -121.425676 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -35.820 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -470.729693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002587 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.870 local terms energy: -129.606116 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -402.857021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.857021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.167393 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -105.238 Base-Backbone interact. energy: -1.427 local terms energy: -114.586850 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -578.707852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079504 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.858241 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.488 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -573.428835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563701 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -160.180378 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -583.061568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311591 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.576 local terms energy: -161.291326 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -564.129820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712529 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.017 local terms energy: -149.136058 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.766 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -528.830381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.546526 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -141.586 Base-Backbone interact. energy: 0.429 local terms energy: -137.848421 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.667 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -549.129544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706766 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -144.501 Base-Backbone interact. energy: 0.398 local terms energy: -146.429622 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -512.339896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682620 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -140.201 Base-Backbone interact. energy: 0.293 local terms energy: -139.300395 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 2.343 (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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -494.872273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.694426 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -135.124 Base-Backbone interact. energy: 2.032 local terms energy: -135.568252 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -487.797727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136082 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.128 local terms energy: -123.936332 where: bonds (distance) C4'-P energy: -6.490 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -419.837526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.837526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.022618 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.327 local terms energy: -111.854807 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -580.808152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064400 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.158 local terms energy: -155.241062 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201866 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -166.170665 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -573.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951693 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.018 local terms energy: -158.765736 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -563.090221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380762 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.001 local terms energy: -153.853068 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -547.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678327 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.351 local terms energy: -149.021275 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -39.110 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -526.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555522 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.672 local terms energy: -138.467423 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -496.471980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.471980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999152 (E_RNA) where: Base-Base interactions energy: -371.920 where: short stacking energy: -140.268 Base-Backbone interact. energy: -1.424 local terms energy: -126.654846 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -502.696389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.696389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640784 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.668 local terms energy: -129.210179 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -39.453 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -474.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285478 (E_RNA) where: Base-Base interactions energy: -348.360 where: short stacking energy: -130.289 Base-Backbone interact. energy: -1.472 local terms energy: -126.453036 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -431.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649305 (E_RNA) where: Base-Base interactions energy: -310.454 where: short stacking energy: -106.823 Base-Backbone interact. energy: -1.258 local terms energy: -125.937247 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -583.913634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015984 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -159.904560 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -572.455858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653493 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.021 local terms energy: -158.036878 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -575.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488544 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.000 local terms energy: -153.216913 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.208 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -570.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987850 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.008 local terms energy: -154.919290 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -51.254 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: 459 Temperature: 1.100000 Total energy: -524.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.696356 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -131.837 Base-Backbone interact. energy: -1.208 local terms energy: -142.159430 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.993 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -514.293370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268411 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -141.463 Base-Backbone interact. energy: 0.589 local terms energy: -135.136565 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -41.969 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -487.840707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772517 (E_RNA) where: Base-Base interactions energy: -355.304 where: short stacking energy: -132.509 Base-Backbone interact. energy: 0.467 local terms energy: -133.935592 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -515.297178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.297178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199847 (E_RNA) where: Base-Base interactions energy: -380.440 where: short stacking energy: -136.905 Base-Backbone interact. energy: -1.615 local terms energy: -134.144939 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.034 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -493.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.936474 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -132.954 Base-Backbone interact. energy: 0.633 local terms energy: -138.139819 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -38.335 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -401.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.363776 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -113.162 Base-Backbone interact. energy: 0.801 local terms energy: -107.124805 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 8.820 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -585.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099577 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.004 local terms energy: -162.707320 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -569.113653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629459 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.000 local terms energy: -156.456662 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -577.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002265 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.004 local terms energy: -158.563900 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -51.304 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -561.914605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320635 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.000 local terms energy: -165.497857 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.504 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -529.609918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494903 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -137.560 Base-Backbone interact. energy: 1.781 local terms energy: -137.282434 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.328 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -509.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334259 (E_RNA) where: Base-Base interactions energy: -381.363 where: short stacking energy: -140.672 Base-Backbone interact. energy: 1.192 local terms energy: -132.163528 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -509.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114555 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -141.223 Base-Backbone interact. energy: -1.817 local terms energy: -122.703923 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -485.339522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061393 (E_RNA) where: Base-Base interactions energy: -356.935 where: short stacking energy: -130.363 Base-Backbone interact. energy: 2.085 local terms energy: -135.211696 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -474.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.122166 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -133.766 Base-Backbone interact. energy: 0.013 local terms energy: -131.119736 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -394.592903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.592903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.912271 (E_RNA) where: Base-Base interactions energy: -295.254 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.292 local terms energy: -104.366450 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 5.319 (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: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -584.336474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.336474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491006 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -158.954095 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -575.377980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684459 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.001 local terms energy: -153.597686 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.345 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -564.189393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814496 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.193974 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.557 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -535.616180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.616180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899799 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -142.387 Base-Backbone interact. energy: -1.720 local terms energy: -139.702150 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -565.731384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358994 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.002 local terms energy: -153.022613 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -532.411013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232484 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -145.407 Base-Backbone interact. energy: -1.147 local terms energy: -140.093570 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -39.874 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -506.414233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976547 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -130.642 Base-Backbone interact. energy: 0.474 local terms energy: -128.877124 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -40.654 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -491.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047538 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -131.088 Base-Backbone interact. energy: 0.265 local terms energy: -140.879150 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -479.659736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.152558 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.199 local terms energy: -129.558610 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -400.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.637927 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.383 local terms energy: -100.412629 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 9.557 (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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -584.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574447 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.657 local terms energy: -161.448324 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -588.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416298 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.961864 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -581.357304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551272 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.003 local terms energy: -158.925523 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -543.988955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285543 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.304 local terms energy: -143.674590 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -554.662775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923648 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.167 local terms energy: -147.233058 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.778 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: 462 Temperature: 1.150000 Total energy: -523.672238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108373 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.593 local terms energy: -141.978945 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -42.490 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -519.199674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.314710 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -130.687 Base-Backbone interact. energy: -1.364 local terms energy: -134.413634 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -492.837285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775029 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -136.701 Base-Backbone interact. energy: -0.473 local terms energy: -130.164984 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.938 (S_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: 462 Temperature: 1.300000 Total energy: -485.624782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696141 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.297 local terms energy: -133.768208 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -406.988160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.988160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.440515 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -110.089 Base-Backbone interact. energy: 1.022 local terms energy: -106.922719 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 6.452 (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: 463 Temperature: 0.900000 Total energy: -583.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649561 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.002 local terms energy: -161.423654 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -578.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717098 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.123 local terms energy: -152.021463 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -576.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245696 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.000 local terms energy: -149.964830 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -566.951299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189225 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.002 local terms energy: -162.645801 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.087 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -527.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587645 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -143.310 Base-Backbone interact. energy: -2.684 local terms energy: -141.084729 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -39.320 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -525.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449373 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -138.600 Base-Backbone interact. energy: -1.719 local terms energy: -134.965939 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -36.680 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: 463 Temperature: 1.200000 Total energy: -512.671262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.671262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.315289 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.828 local terms energy: -140.163100 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -507.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281938 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.503 local terms energy: -134.675807 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -36.538 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -486.825241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721817 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -126.937 Base-Backbone interact. energy: -1.424 local terms energy: -133.632349 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -382.050838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786094 (E_RNA) where: Base-Base interactions energy: -288.595 where: short stacking energy: -90.780 Base-Backbone interact. energy: 0.318 local terms energy: -107.509091 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -580.466224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991168 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.221999 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -576.917954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044789 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.041 local terms energy: -146.696679 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -575.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139976 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.001 local terms energy: -152.329238 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.242 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: 464 Temperature: 1.050000 Total energy: -568.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095219 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.003 local terms energy: -156.604912 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.930 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -534.094879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599358 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -142.501 Base-Backbone interact. energy: 3.515 local terms energy: -143.961407 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -508.690154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919768 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -141.909 Base-Backbone interact. energy: -1.525 local terms energy: -128.154818 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -39.958 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -530.842310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359677 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -143.435 Base-Backbone interact. energy: 1.645 local terms energy: -135.114817 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -504.656820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.656820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918852 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.755 local terms energy: -129.560013 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.375 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -481.881275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.870553 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.283 local terms energy: -116.160261 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.884 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -392.891767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.600766 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -109.111 Base-Backbone interact. energy: 2.092 local terms energy: -124.082169 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -581.739304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810039 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.003 local terms energy: -154.479225 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -581.623559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758782 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.000 local terms energy: -160.333175 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -566.196937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375589 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.003 local terms energy: -147.350427 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.527 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -571.999086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136020 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.128966 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -528.413356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.413356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373679 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -144.335 Base-Backbone interact. energy: 2.561 local terms energy: -140.115278 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.585 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -527.285109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.058408 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -151.174 Base-Backbone interact. energy: 1.288 local terms energy: -141.334250 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -40.702 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -521.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949756 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.514 local terms energy: -137.803456 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -500.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303695 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.303 local terms energy: -134.141132 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -498.221931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.217133 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -143.418 Base-Backbone interact. energy: -1.611 local terms energy: -129.257736 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -399.246452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.094440 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -98.816 Base-Backbone interact. energy: 0.464 local terms energy: -107.766456 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 8.848 (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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -588.906019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051679 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.004 local terms energy: -158.720731 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -569.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887968 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.127 local terms energy: -158.624745 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -575.174132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431719 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -159.018711 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.246 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -562.252047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117837 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.038 local terms energy: -158.939705 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -539.668304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.608637 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.229 local terms energy: -137.084916 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.558 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -525.579729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.579729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215106 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.926 local terms energy: -136.400532 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -519.496399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.496399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.225365 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -147.613 Base-Backbone interact. energy: 1.492 local terms energy: -135.831633 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -501.335529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.335529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391927 (E_RNA) where: Base-Base interactions energy: -378.093 where: short stacking energy: -139.859 Base-Backbone interact. energy: 0.477 local terms energy: -124.775695 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -488.505111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567788 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.473 local terms energy: -120.657556 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -375.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631720 (E_RNA) where: Base-Base interactions energy: -265.639 where: short stacking energy: -97.791 Base-Backbone interact. energy: 0.124 local terms energy: -118.116215 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -594.905041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015749 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.502 local terms energy: -164.874673 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -574.141761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563258 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -162.009 Base-Backbone interact. energy: 0.940 local terms energy: -161.295839 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -569.517988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207585 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.043 local terms energy: -155.969520 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -47.518 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -553.457454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163834 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.147 local terms energy: -144.150001 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -552.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191612 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.032 local terms energy: -142.272882 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -47.875 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -525.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710935 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -144.410 Base-Backbone interact. energy: 3.681 local terms energy: -133.203362 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -534.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732979 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -145.105 Base-Backbone interact. energy: 5.349 local terms energy: -141.605814 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.589 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -513.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978032 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -140.950 Base-Backbone interact. energy: 3.657 local terms energy: -128.158454 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -38.408 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -482.731267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.731267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.657429 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.289 local terms energy: -134.694429 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 3.926 (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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -401.670945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.670945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.028180 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.318 local terms energy: -103.363402 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 5.357 (S_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: -580.265677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618605 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.038 local terms energy: -156.520227 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.591 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -586.040651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201443 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.004 local terms energy: -168.947925 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.805 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -574.197608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291412 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.007 local terms energy: -160.845361 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -52.113 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -543.564833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103191 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.485 local terms energy: -148.328932 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.584 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: 468 Temperature: 1.100000 Total energy: -527.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.125704 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.389 local terms energy: -144.512946 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -554.913929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896441 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.001 local terms energy: -147.605811 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.729 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -507.900495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.900495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713704 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.854 local terms energy: -120.169183 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -37.942 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -525.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220589 (E_RNA) where: Base-Base interactions energy: -379.044 where: short stacking energy: -145.130 Base-Backbone interact. energy: 0.769 local terms energy: -147.946439 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -489.295201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.514429 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -134.631 Base-Backbone interact. energy: 0.108 local terms energy: -130.025543 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -374.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506735 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -97.622 Base-Backbone interact. energy: 3.254 local terms energy: -116.068716 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 13.820 (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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -583.407405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804553 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.004 local terms energy: -159.697941 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -587.517330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988980 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -169.857483 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -576.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221243 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.133 local terms energy: -155.755882 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.870 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -541.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490713 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -138.757 Base-Backbone interact. energy: -1.261 local terms energy: -142.323719 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.489697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.718574 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.287 local terms energy: -142.355115 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.885 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -551.478952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688541 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.002 local terms energy: -155.098293 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.287 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -527.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941444 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -145.294 Base-Backbone interact. energy: 3.985 local terms energy: -135.999818 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.617 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -513.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.290731 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -135.327 Base-Backbone interact. energy: -0.053 local terms energy: -143.269753 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.273 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -487.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784671 (E_RNA) where: Base-Base interactions energy: -350.543 where: short stacking energy: -130.669 Base-Backbone interact. energy: -0.674 local terms energy: -140.567919 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -365.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653693 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -96.307 Base-Backbone interact. energy: 2.371 local terms energy: -101.284838 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 5.936 (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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -586.182208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483988 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.003 local terms energy: -159.552168 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.280951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551536 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.158 local terms energy: -156.695142 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -568.162271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368913 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.085 local terms energy: -159.326887 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -545.580701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682354 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.314 local terms energy: -139.007752 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.271 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -552.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370875 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.296 local terms energy: -152.131666 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -47.843 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -526.380009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723452 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -143.241 Base-Backbone interact. energy: 4.159 local terms energy: -137.071861 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -511.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.156282 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -136.835 Base-Backbone interact. energy: 1.292 local terms energy: -134.480086 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.499 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -515.828496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633879 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -138.708 Base-Backbone interact. energy: -1.184 local terms energy: -140.592355 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -488.899887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.899887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367559 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -130.852 Base-Backbone interact. energy: 0.866 local terms energy: -131.613512 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -39.481 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -377.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.230571 (E_RNA) where: Base-Base interactions energy: -277.045 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.131 local terms energy: -108.054414 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -589.963082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521511 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.001 local terms energy: -166.225229 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -588.686441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173788 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.000 local terms energy: -168.952770 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -576.398774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720707 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.579374 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -569.719330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622098 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.754897 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.393 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -530.583034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686671 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -140.214 Base-Backbone interact. energy: -1.044 local terms energy: -138.169209 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -42.113 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -518.173526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.173526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238271 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -146.136 Base-Backbone interact. energy: 0.033 local terms energy: -128.107150 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.464 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -506.156507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.670286 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -141.220 Base-Backbone interact. energy: 2.657 local terms energy: -131.280198 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -523.872036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161182 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.406 local terms energy: -131.340834 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -484.605900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.605900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114738 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.533 local terms energy: -123.561918 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -384.765733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495192 (E_RNA) where: Base-Base interactions energy: -289.177 where: short stacking energy: -104.784 Base-Backbone interact. energy: -2.171 local terms energy: -102.147109 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 8.729 (S_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: 472 Temperature: 0.900000 Total energy: -595.475222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584477 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.004 local terms energy: -168.891597 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -52.350 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -592.207967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308210 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.159551 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -574.186369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806600 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.281 local terms energy: -157.193227 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.238 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -563.087083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301091 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.014 local terms energy: -146.925398 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -537.620873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118023 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.305 local terms energy: -135.203560 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -523.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194856 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.247 local terms energy: -140.950278 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -508.677222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328295 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -141.885 Base-Backbone interact. energy: 0.200 local terms energy: -133.502951 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -499.215569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.215569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024548 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.765 local terms energy: -132.424172 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.809 (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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -414.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166484 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.376 local terms energy: -117.838263 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -475.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792286 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.340 local terms energy: -124.994394 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -592.704425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997652 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -165.050895 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -582.864846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052305 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.511252 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -576.422975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710755 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -152.383660 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -562.324674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356100 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.002 local terms energy: -153.137077 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -542.810023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.810023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.992432 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -141.551 Base-Backbone interact. energy: 2.324 local terms energy: -142.480425 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -523.802598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.696600 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -143.142 Base-Backbone interact. energy: 1.550 local terms energy: -150.703069 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -44.055 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.171429 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -148.394 Base-Backbone interact. energy: 1.042 local terms energy: -123.761027 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -509.287734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.140909 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -132.235 Base-Backbone interact. energy: -1.959 local terms energy: -129.808046 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -416.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.708382 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -116.379 Base-Backbone interact. energy: 6.462 local terms energy: -104.039484 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -456.161374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.161374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.878135 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -132.739 Base-Backbone interact. energy: 0.467 local terms energy: -113.925668 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -592.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.679163 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.003 local terms energy: -161.352366 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -585.434895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791382 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.000 local terms energy: -162.693326 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -48.685 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -578.727297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.727297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951452 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.084380 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -564.279822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898555 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.280 local terms energy: -154.147921 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -533.978455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335423 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.206 local terms energy: -136.919472 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.292 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: 474 Temperature: 1.150000 Total energy: -534.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928689 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -151.554 Base-Backbone interact. energy: 2.233 local terms energy: -144.092835 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -505.485040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.551320 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -143.532 Base-Backbone interact. energy: 4.033 local terms energy: -124.853551 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -506.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043740 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -139.125 Base-Backbone interact. energy: -1.113 local terms energy: -126.623060 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -481.624174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.624174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227274 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -135.694 Base-Backbone interact. energy: 0.138 local terms energy: -119.871955 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -415.338687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732112 (E_RNA) where: Base-Base interactions energy: -314.671 where: short stacking energy: -107.903 Base-Backbone interact. energy: 4.870 local terms energy: -107.931461 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -587.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397123 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.122 local terms energy: -162.899157 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -582.493033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934751 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -161.365 Base-Backbone interact. energy: 0.009 local terms energy: -159.672659 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -575.314009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568834 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.003 local terms energy: -154.802885 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.977 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -566.535611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831319 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.160 local terms energy: -153.419622 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.766 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -532.415508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.415508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486097 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -140.750 Base-Backbone interact. energy: 0.587 local terms energy: -138.746784 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -531.490093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715519 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -140.528 Base-Backbone interact. energy: -1.018 local terms energy: -144.054737 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.717 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -534.278029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277675 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.683 local terms energy: -136.674402 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 2.000 (S_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: 475 Temperature: 1.250000 Total energy: -504.548273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.978862 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -143.150 Base-Backbone interact. energy: -2.381 local terms energy: -131.443919 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -483.858819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.858819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.476075 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -126.614 Base-Backbone interact. energy: -1.181 local terms energy: -125.554367 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -393.007808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689752 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -102.974 Base-Backbone interact. energy: 3.854 local terms energy: -104.683139 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -586.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040521 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.544805 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -586.873059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063466 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -159.415135 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -51.579 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -565.067267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706389 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.001 local terms energy: -155.352511 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -574.346883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330854 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.003 local terms energy: -171.044511 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -540.058848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690015 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -144.715 Base-Backbone interact. energy: -0.338 local terms energy: -140.818158 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -529.074650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.055630 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.431 local terms energy: -142.735341 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -41.677 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -507.972919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052479 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.546 local terms energy: -124.172023 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -503.030613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.030613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089159 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -138.839 Base-Backbone interact. energy: 3.697 local terms energy: -133.170573 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -481.048933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.807159 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.746 local terms energy: -134.369589 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -381.138598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.138598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.981112 (E_RNA) where: Base-Base interactions energy: -275.811 where: short stacking energy: -85.075 Base-Backbone interact. energy: 1.183 local terms energy: -116.353397 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -588.684572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929121 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.622097 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -585.350204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944953 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.287613 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.586 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -568.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773806 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.001 local terms energy: -168.435253 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -565.182664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623913 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.003 local terms energy: -156.847926 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.755 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -518.601390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435016 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.080 local terms energy: -141.905513 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -514.644109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.644109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471878 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.338 local terms energy: -137.357703 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -498.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.957060 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -127.791 Base-Backbone interact. energy: 2.983 local terms energy: -132.783465 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -504.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499798 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -138.068 Base-Backbone interact. energy: 3.462 local terms energy: -136.239648 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.383 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -476.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.781500 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -132.215 Base-Backbone interact. energy: 2.304 local terms energy: -122.081453 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.365 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -378.155679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.155679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759193 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -107.292 Base-Backbone interact. energy: -1.375 local terms energy: -105.449683 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 8.604 (S_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: 478 Temperature: 0.900000 Total energy: -592.028720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357499 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.122 local terms energy: -160.862521 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -595.746118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137934 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.000 local terms energy: -167.081465 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -584.863414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994417 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.000 local terms energy: -164.897424 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.465 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -560.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921864 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.012 local terms energy: -150.170481 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.858 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -517.873687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343811 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -138.089 Base-Backbone interact. energy: 0.356 local terms energy: -132.099059 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -37.258 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -525.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768249 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.370 local terms energy: -133.986302 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -510.490512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.490512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421048 (E_RNA) where: Base-Base interactions energy: -385.180 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.196 local terms energy: -126.045220 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -508.913827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.913827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.304692 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -136.843 Base-Backbone interact. energy: -1.479 local terms energy: -138.329257 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -489.714866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563305 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -128.657 Base-Backbone interact. energy: 0.198 local terms energy: -126.852508 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -36.852 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -381.170511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539663 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -96.803 Base-Backbone interact. energy: -1.164 local terms energy: -109.887035 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_570-03b60649_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -584.188973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585160 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.000 local terms energy: -159.268190 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -579.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251628 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.003 local terms energy: -159.864890 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -577.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476639 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.001 local terms energy: -160.369655 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.478 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -566.847946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251074 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.002 local terms energy: -162.426155 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.623 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: 479 Temperature: 1.100000 Total energy: -518.870656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317808 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -140.117 Base-Backbone interact. energy: -1.389 local terms energy: -137.083844 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -541.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833740 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -146.953 Base-Backbone interact. energy: 1.926 local terms energy: -146.809825 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -499.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342965 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.002 local terms energy: -132.938056 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.463 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -500.475849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524745 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -143.672 Base-Backbone interact. energy: 1.460 local terms energy: -118.593900 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -483.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.951994 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.998 local terms energy: -142.292569 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -373.381086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.381086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.860149 (E_RNA) where: Base-Base interactions energy: -281.023 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.256 local terms energy: -98.581082 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE