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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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_520-9f26445e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_520-9f26445e/inputs/seq.fa: 2 curr_seq: _AAGAAAAAAAUGCGCAGACUA_ curr_seq: _UAGUCUGCGCAUUUUUUUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGAAAAAAAUGCGCAGACUA chainId: B, chainSeq: UAGUCUGCGCAUUUUUUUCUU 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: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651943 (E_RNA) where: Base-Base interactions energy: -0.877 where: short stacking energy: -0.877 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: 752.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -368.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336736 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.673 local terms energy: -115.369167 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 13.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -387.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.710561 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -85.733 Base-Backbone interact. energy: -1.669 local terms energy: -118.991938 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -311.047125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.047125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025990 (E_RNA) where: Base-Base interactions energy: -211.373 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.229 local terms energy: -108.424877 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 8.979 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -364.350404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.350404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279274 (E_RNA) where: Base-Base interactions energy: -265.902 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.242 local terms energy: -114.417445 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -378.259646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.259646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310199 (E_RNA) where: Base-Base interactions energy: -282.613 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.120 local terms energy: -100.814304 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -312.902272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.902272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.640713 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.364 local terms energy: -121.906304 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 21.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -327.182177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.514472 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.134 local terms energy: -105.850702 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 14.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -282.202799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652677 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.214 local terms energy: -87.608823 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.069158 (E_RNA) where: Base-Base interactions energy: -209.794 where: short stacking energy: -82.989 Base-Backbone interact. energy: 0.720 local terms energy: -98.598800 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 23.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -235.566224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.566224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560562 (E_RNA) where: Base-Base interactions energy: -162.564 where: short stacking energy: -55.278 Base-Backbone interact. energy: -1.681 local terms energy: -87.315145 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 15.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -375.313237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.313237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.045786 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -100.932 Base-Backbone interact. energy: 0.435 local terms energy: -122.917460 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 15.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -421.781182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.781182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834757 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.853 local terms energy: -116.543188 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -384.030167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625090 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.310 local terms energy: -105.812023 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -374.047116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616307 (E_RNA) where: Base-Base interactions energy: -270.172 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.809 local terms energy: -113.139395 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -389.558207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.752329 (E_RNA) where: Base-Base interactions energy: -296.076 where: short stacking energy: -95.158 Base-Backbone interact. energy: -1.156 local terms energy: -99.519832 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -334.093824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575495 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.724 local terms energy: -91.921931 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -335.058957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.058957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.499868 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.205 local terms energy: -99.095019 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 15.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -341.910452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.910452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898173 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -94.532 Base-Backbone interact. energy: -0.748 local terms energy: -112.918212 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -315.682673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.682673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.631045 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -77.630 Base-Backbone interact. energy: 1.610 local terms energy: -101.909003 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -247.563862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.563862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.660391 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.948 local terms energy: -78.177216 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 15.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.613671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.613671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533505 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.812 local terms energy: -131.588598 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -366.181558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.181558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.465410 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -90.547 Base-Backbone interact. energy: -1.393 local terms energy: -114.665539 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -427.424885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.424885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.990165 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -98.187 Base-Backbone interact. energy: 1.463 local terms energy: -124.556096 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -372.330429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.330429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.061489 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.613 local terms energy: -104.334244 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.129 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -383.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.591098 (E_RNA) where: Base-Base interactions energy: -277.735 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.531 local terms energy: -115.324800 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -362.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889319 (E_RNA) where: Base-Base interactions energy: -267.746 where: short stacking energy: -93.755 Base-Backbone interact. energy: -1.296 local terms energy: -104.847196 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -413.703795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.703795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632085 (E_RNA) where: Base-Base interactions energy: -304.561 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.233 local terms energy: -118.616031 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -287.221189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.847581 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.494 local terms energy: -87.036688 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 16.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -328.019723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.019723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.729606 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -109.851 Base-Backbone interact. energy: -1.035 local terms energy: -107.836946 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 24.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -379.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572236 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.510 local terms energy: -109.218275 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -449.294921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.294921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.382340 (E_RNA) where: Base-Base interactions energy: -320.276 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.315 local terms energy: -131.135881 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -427.535277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.535277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700640 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -101.728 Base-Backbone interact. energy: -0.231 local terms energy: -125.262565 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -414.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690482 (E_RNA) where: Base-Base interactions energy: -298.748 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.447 local terms energy: -128.495063 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -422.686745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.686745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.517929 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.165 local terms energy: -108.499256 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -362.957838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.957838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.890545 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.256 local terms energy: -91.468241 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -472.601916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004914 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.540 local terms energy: -139.278668 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -374.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.197447 (E_RNA) where: Base-Base interactions energy: -285.308 where: short stacking energy: -98.299 Base-Backbone interact. energy: 0.902 local terms energy: -94.791553 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -343.494925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.494925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.832056 (E_RNA) where: Base-Base interactions energy: -248.611 where: short stacking energy: -85.963 Base-Backbone interact. energy: 0.120 local terms energy: -106.341310 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 11.337 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -289.372630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.372630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495309 (E_RNA) where: Base-Base interactions energy: -202.634 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.942 local terms energy: -100.136948 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -405.692812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.692812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.132125 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -105.851 Base-Backbone interact. energy: -1.056 local terms energy: -115.297035 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.460973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543976 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.041 local terms energy: -120.460810 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 6.083 (S_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: 6 Temperature: 0.950000 Total energy: -422.521633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.521633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.766797 (E_RNA) where: Base-Base interactions energy: -302.000 where: short stacking energy: -107.145 Base-Backbone interact. energy: 0.796 local terms energy: -130.562467 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -25.579 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -448.067093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530708 (E_RNA) where: Base-Base interactions energy: -329.933 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.428 local terms energy: -121.169449 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -413.134438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.134438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.096946 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.042 local terms energy: -119.185084 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -463.150904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.150904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349739 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -120.154 Base-Backbone interact. energy: -0.467 local terms energy: -128.073077 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -341.375183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.234072 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.444 local terms energy: -106.453284 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -396.005301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.971769 (E_RNA) where: Base-Base interactions energy: -290.654 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.040 local terms energy: -112.277839 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 6.966 (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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -369.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.372900 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -100.304 Base-Backbone interact. energy: -1.289 local terms energy: -121.623290 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 13.938 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -415.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.231917 (E_RNA) where: Base-Base interactions energy: -312.268 where: short stacking energy: -113.614 Base-Backbone interact. energy: -1.041 local terms energy: -107.923289 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 5.256 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -295.235637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.708054 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -72.306 Base-Backbone interact. energy: 2.093 local terms energy: -81.859749 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 20.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -458.644181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.644181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.108828 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.049 local terms energy: -131.544391 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -451.321911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207764 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -103.136 Base-Backbone interact. energy: 2.432 local terms energy: -121.276315 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -27.712 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -442.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.343898 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -108.424 Base-Backbone interact. energy: -0.216 local terms energy: -120.611039 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.958893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629110 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.046 local terms energy: -119.507401 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 4.670 (S_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: -406.463501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.463501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.796342 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.834 local terms energy: -106.502278 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -391.147088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.365658 (E_RNA) where: Base-Base interactions energy: -295.530 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.133 local terms energy: -102.702687 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -354.276832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.276832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.769990 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.267 local terms energy: -101.885556 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -414.066702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.066702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.609202 (E_RNA) where: Base-Base interactions energy: -303.408 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.307 local terms energy: -117.894660 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -323.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.003059 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -83.891 Base-Backbone interact. energy: 3.335 local terms energy: -95.896316 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 11.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -295.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.843716 (E_RNA) where: Base-Base interactions energy: -222.032 where: short stacking energy: -76.780 Base-Backbone interact. energy: 1.416 local terms energy: -98.227917 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -1.484 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 23.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -469.763150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032900 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -115.904 Base-Backbone interact. energy: 0.958 local terms energy: -131.504329 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.884 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -461.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.542538 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.705 local terms energy: -122.740753 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -499.753485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507871 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.017 local terms energy: -145.104377 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -437.974708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.974708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869498 (E_RNA) where: Base-Base interactions energy: -333.171 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.177 local terms energy: -114.793235 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -423.766430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.766430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.830337 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.436 local terms energy: -124.732760 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -413.485941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.485941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.134897 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.200 local terms energy: -126.039459 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -442.352948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.415627 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.020 local terms energy: -132.554960 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -375.374870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.204910 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -92.085 Base-Backbone interact. energy: 1.892 local terms energy: -104.328780 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -368.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.499580 (E_RNA) where: Base-Base interactions energy: -282.965 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.624 local terms energy: -100.910647 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 16.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -325.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.820326 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.585 local terms energy: -95.145668 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -464.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.526314 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.198 local terms energy: -135.273645 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -527.138713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.138713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013502 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.041 local terms energy: -146.244823 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -460.233780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.233780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.220887 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -118.736 Base-Backbone interact. energy: 0.127 local terms energy: -127.053808 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -441.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.419740 (E_RNA) where: Base-Base interactions energy: -325.535 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.396 local terms energy: -123.488037 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -446.392296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.064484 (E_RNA) where: Base-Base interactions energy: -340.617 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.470 local terms energy: -114.978104 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488265 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.001 local terms energy: -139.256755 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -394.399942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.261308 (E_RNA) where: Base-Base interactions energy: -292.083 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.580 local terms energy: -117.598015 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 15.861 (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: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -415.640773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.640773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.659226 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.153 local terms energy: -115.870364 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -418.349656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052920 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -115.054 Base-Backbone interact. energy: 0.828 local terms energy: -114.485894 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -335.452427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.024802 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.372 local terms energy: -102.588302 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 13.572 (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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.510272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543640 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.171 local terms energy: -145.359570 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.648186 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.526 local terms energy: -133.556423 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 6.646 (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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -455.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.866094 (E_RNA) where: Base-Base interactions energy: -330.105 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.538 local terms energy: -132.222979 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.707068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.707068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604125 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.061 local terms energy: -112.416156 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -473.632089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.678958 (E_RNA) where: Base-Base interactions energy: -345.090 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.978 local terms energy: -132.611052 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -35.793 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.422683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.085048 (E_RNA) where: Base-Base interactions energy: -325.855 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.183 local terms energy: -122.047613 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -423.665316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.665316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.237447 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.576 local terms energy: -110.712469 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 5.572 (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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -385.383909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.288906 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.328 local terms energy: -115.672160 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -437.685273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.685273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.161727 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.513 local terms energy: -109.732892 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -343.986153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.190397 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -85.195 Base-Backbone interact. energy: 1.462 local terms energy: -102.763886 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -533.053906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.913395 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.125 local terms energy: -148.223030 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 8.859 (S_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: 11 Temperature: 0.950000 Total energy: -470.988485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.741206 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.379 local terms energy: -138.786688 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -460.521310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.521310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.079536 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -117.858 Base-Backbone interact. energy: 1.975 local terms energy: -125.950928 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -496.780600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.780600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984412 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.016 local terms energy: -129.028608 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.168 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -460.852138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.852138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.358872 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.107 local terms energy: -127.212102 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -443.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.700825 (E_RNA) where: Base-Base interactions energy: -319.774 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.903 local terms energy: -129.024125 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 6.635 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.843878 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.443 local terms energy: -119.640980 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -460.672510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.672510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295096 (E_RNA) where: Base-Base interactions energy: -335.494 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.760 local terms energy: -131.041096 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -385.592894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.259126 (E_RNA) where: Base-Base interactions energy: -277.432 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.223 local terms energy: -117.604273 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -366.324675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.324675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614183 (E_RNA) where: Base-Base interactions energy: -270.494 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.337 local terms energy: -109.782298 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 14.290 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.419628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578129 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.208 local terms energy: -149.687093 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 9.159 (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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -480.253024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.253024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023972 (E_RNA) where: Base-Base interactions energy: -346.403 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.122 local terms energy: -141.498685 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.780033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.935039 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -136.167 Base-Backbone interact. energy: 0.726 local terms energy: -139.332040 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 9.155 (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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -459.711829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.711829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990737 (E_RNA) where: Base-Base interactions energy: -327.752 where: short stacking energy: -119.219 Base-Backbone interact. energy: 0.318 local terms energy: -138.556087 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 6.279 (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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -449.007081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.884847 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.824 local terms energy: -118.197738 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -420.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.945443 (E_RNA) where: Base-Base interactions energy: -305.877 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.624 local terms energy: -119.443555 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -470.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.342827 (E_RNA) where: Base-Base interactions energy: -344.893 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.243 local terms energy: -128.206699 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.510 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -431.071905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.071905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849156 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.391 local terms energy: -114.168813 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -374.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.401360 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -84.532 Base-Backbone interact. energy: 3.242 local terms energy: -103.043533 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -410.320255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.320255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983384 (E_RNA) where: Base-Base interactions energy: -306.850 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.042 local terms energy: -107.091550 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -542.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528583 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.327 local terms energy: -159.781507 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.574745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.574745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550138 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.179 local terms energy: -160.425041 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -483.578939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989117 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -132.533 Base-Backbone interact. energy: -1.445 local terms energy: -147.789515 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 11.410 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -459.413514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681689 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -116.486 Base-Backbone interact. energy: -0.094 local terms energy: -134.438349 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -441.798011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.194249 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -133.964 Base-Backbone interact. energy: 0.894 local terms energy: -120.116275 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -485.942625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.942625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413333 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.112 local terms energy: -135.910489 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.245623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.245623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182241 (E_RNA) where: Base-Base interactions energy: -321.912 where: short stacking energy: -126.307 Base-Backbone interact. energy: 3.234 local terms energy: -118.503699 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -36.714 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -438.182465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.182465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210465 (E_RNA) where: Base-Base interactions energy: -320.574 where: short stacking energy: -122.449 Base-Backbone interact. energy: -0.243 local terms energy: -126.028554 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -410.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170705 (E_RNA) where: Base-Base interactions energy: -294.299 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.635 local terms energy: -125.236810 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -444.807983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.807983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.551763 (E_RNA) where: Base-Base interactions energy: -323.955 where: short stacking energy: -112.318 Base-Backbone interact. energy: -0.482 local terms energy: -129.115110 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -537.379265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.379265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693668 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.115 local terms energy: -161.577684 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -545.780159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826775 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.443 local terms energy: -154.973570 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -473.461782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810484 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.005 local terms energy: -134.024735 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -491.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.478819 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -132.760 Base-Backbone interact. energy: -1.203 local terms energy: -138.976515 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -506.669625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.669625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876198 (E_RNA) where: Base-Base interactions energy: -374.050 where: short stacking energy: -133.569 Base-Backbone interact. energy: -0.727 local terms energy: -133.099138 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -43.618 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: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -438.260778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.260778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.634752 (E_RNA) where: Base-Base interactions energy: -318.764 where: short stacking energy: -117.502 Base-Backbone interact. energy: 1.812 local terms energy: -127.682146 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 6.374 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -448.412112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.412112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705219 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.272 local terms energy: -128.603258 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -431.421153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.421153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.568268 (E_RNA) where: Base-Base interactions energy: -327.266 where: short stacking energy: -119.271 Base-Backbone interact. energy: 0.875 local terms energy: -114.176752 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -443.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.235052 (E_RNA) where: Base-Base interactions energy: -334.823 where: short stacking energy: -113.830 Base-Backbone interact. energy: -0.285 local terms energy: -119.127902 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -389.878290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.878290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.554147 (E_RNA) where: Base-Base interactions energy: -286.508 where: short stacking energy: -103.471 Base-Backbone interact. energy: 0.627 local terms energy: -108.673574 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -27.086 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -529.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962349 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.245 local terms energy: -155.103675 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -541.787156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633551 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -144.782 Base-Backbone interact. energy: 5.746 local terms energy: -146.791087 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -473.145410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.316195 (E_RNA) where: Base-Base interactions energy: -346.374 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.015 local terms energy: -130.926423 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -531.603653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.603653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.925168 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.475 local terms energy: -140.287596 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -480.164996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262817 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -137.912 Base-Backbone interact. energy: -1.102 local terms energy: -146.959978 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -453.200639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.200639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111831 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -113.165 Base-Backbone interact. energy: 0.427 local terms energy: -136.218814 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -438.676811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.676811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.077957 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.141 local terms energy: -117.591079 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -466.184652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.242092 (E_RNA) where: Base-Base interactions energy: -328.597 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.276 local terms energy: -146.369780 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 9.057 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -440.574644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.574644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364987 (E_RNA) where: Base-Base interactions energy: -318.039 where: short stacking energy: -106.656 Base-Backbone interact. energy: -0.995 local terms energy: -128.331542 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -385.649652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.740475 (E_RNA) where: Base-Base interactions energy: -282.266 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.402 local terms energy: -111.072492 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -553.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921551 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -153.302 Base-Backbone interact. energy: 0.196 local terms energy: -156.243693 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -533.599635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945587 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.324 local terms energy: -143.887016 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -548.966738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187031 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.417 local terms energy: -148.922611 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.949 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -464.428478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.003294 (E_RNA) where: Base-Base interactions energy: -344.306 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.729 local terms energy: -126.968784 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 7.575 (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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -481.315006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825096 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -134.477 Base-Backbone interact. energy: -1.948 local terms energy: -131.422945 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -455.990391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.990391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.085857 (E_RNA) where: Base-Base interactions energy: -333.762 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.387 local terms energy: -129.711454 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 7.095 (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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.525133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.525133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202892 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.032 local terms energy: -125.477848 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 4.678 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -418.047417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.802577 (E_RNA) where: Base-Base interactions energy: -295.306 where: short stacking energy: -105.908 Base-Backbone interact. energy: 0.638 local terms energy: -126.134544 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -30.274 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -420.250521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.250521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.460030 (E_RNA) where: Base-Base interactions energy: -305.954 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.652 local terms energy: -122.854491 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 9.210 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -389.678946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.678946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.506022 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -106.205 Base-Backbone interact. energy: -1.170 local terms energy: -104.031640 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -543.739940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971498 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -150.308 Base-Backbone interact. energy: 0.759 local terms energy: -156.744803 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -44.831 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -535.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889257 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.136 local terms energy: -156.309724 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -548.390144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821768 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.267 local terms energy: -149.671178 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -486.598079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.598079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.386445 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -131.396 Base-Backbone interact. energy: -1.106 local terms energy: -143.357105 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -40.777 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: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -468.696521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.696521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119196 (E_RNA) where: Base-Base interactions energy: -357.493 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.300 local terms energy: -122.325947 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -33.064 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -483.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837952 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.032 local terms energy: -124.315045 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -465.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.366620 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -114.798 Base-Backbone interact. energy: 2.836 local terms energy: -137.725587 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -416.301277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.301277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.785018 (E_RNA) where: Base-Base interactions energy: -301.966 where: short stacking energy: -122.310 Base-Backbone interact. energy: -1.132 local terms energy: -124.686247 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -404.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.006792 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -108.944 Base-Backbone interact. energy: 1.386 local terms energy: -113.145480 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.784 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: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -447.045934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.045934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438799 (E_RNA) where: Base-Base interactions energy: -331.381 where: short stacking energy: -121.798 Base-Backbone interact. energy: -0.574 local terms energy: -123.250167 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -542.648116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.501063 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.132 local terms energy: -150.224322 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -535.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436932 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -146.910 Base-Backbone interact. energy: 0.055 local terms energy: -159.815235 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -551.723788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.624379 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.431 local terms energy: -153.383152 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -48.048 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -477.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.810847 (E_RNA) where: Base-Base interactions energy: -344.569 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.867 local terms energy: -135.374257 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.771 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -468.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937675 (E_RNA) where: Base-Base interactions energy: -339.594 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.103 local terms energy: -134.241177 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -36.570 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -443.012056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844987 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -121.495 Base-Backbone interact. energy: 0.382 local terms energy: -114.424266 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -462.977610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657630 (E_RNA) where: Base-Base interactions energy: -332.012 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.433 local terms energy: -136.218839 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174142 (E_RNA) where: Base-Base interactions energy: -333.232 where: short stacking energy: -115.784 Base-Backbone interact. energy: -1.180 local terms energy: -119.762416 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -460.768742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.338763 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -123.704 Base-Backbone interact. energy: 2.462 local terms energy: -131.342047 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 3.570 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -405.042210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.666879 (E_RNA) where: Base-Base interactions energy: -289.182 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.991 local terms energy: -121.494126 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 6.625 (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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -540.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043625 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.264 local terms energy: -147.785817 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 6.922 (S_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: 19 Temperature: 0.950000 Total energy: -553.471765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754087 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.574 local terms energy: -157.507966 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -545.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893169 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.080 local terms energy: -154.828378 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -44.776 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -488.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035197 (E_RNA) where: Base-Base interactions energy: -369.770 where: short stacking energy: -129.001 Base-Backbone interact. energy: 1.314 local terms energy: -122.579159 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -474.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883222 (E_RNA) where: Base-Base interactions energy: -337.626 where: short stacking energy: -127.043 Base-Backbone interact. energy: 3.411 local terms energy: -143.668468 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -36.968 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -465.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505858 (E_RNA) where: Base-Base interactions energy: -334.876 where: short stacking energy: -107.891 Base-Backbone interact. energy: 1.442 local terms energy: -136.071615 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -469.864750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.864750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.602655 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -118.764 Base-Backbone interact. energy: 1.668 local terms energy: -122.324577 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -470.582582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.834556 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.426 local terms energy: -130.046882 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -431.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514206 (E_RNA) where: Base-Base interactions energy: -321.959 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.419 local terms energy: -120.136616 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -412.897305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.897305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511168 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -116.463 Base-Backbone interact. energy: 1.719 local terms energy: -115.324078 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 7.614 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -568.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012258 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.074 local terms energy: -161.876782 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.613383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.613383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768006 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.090 local terms energy: -156.908286 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 11.155 (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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -506.845145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186247 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.259 local terms energy: -132.497789 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -37.738 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -532.599648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794287 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.422341 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.898 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -469.899641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022541 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -116.431 Base-Backbone interact. energy: 0.510 local terms energy: -131.043811 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -468.706712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236774 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.822 local terms energy: -143.845628 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -492.373854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.373854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.665002 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.781 local terms energy: -135.838007 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -459.279476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.257600 (E_RNA) where: Base-Base interactions energy: -340.939 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.255 local terms energy: -122.063732 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.676716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.676716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.745840 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.417 local terms energy: -130.144266 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.355884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.355884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.258567 (E_RNA) where: Base-Base interactions energy: -296.650 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.552 local terms energy: -111.057392 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -566.258242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443441 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.007 local terms energy: -153.715390 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -509.993681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.419643 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.270 local terms energy: -143.595938 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 2.426 (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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -526.742133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996225 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.238 local terms energy: -151.772672 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 9.254 (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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -534.974647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130868 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.048 local terms energy: -161.057126 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -484.982829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.170248 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.577 local terms energy: -119.858699 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -518.178355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496487 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -146.691 Base-Backbone interact. energy: -2.280 local terms energy: -132.382080 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.963873 (E_RNA) where: Base-Base interactions energy: -336.326 where: short stacking energy: -125.669 Base-Backbone interact. energy: 0.247 local terms energy: -124.884362 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 5.385 (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: 21 Temperature: 1.250000 Total energy: -442.212105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.212105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.666192 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -111.263 Base-Backbone interact. energy: -1.801 local terms energy: -128.938190 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 8.454 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -462.529212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.906711 (E_RNA) where: Base-Base interactions energy: -341.581 where: short stacking energy: -117.754 Base-Backbone interact. energy: 0.147 local terms energy: -125.472653 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.690276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460440 (E_RNA) where: Base-Base interactions energy: -285.182 where: short stacking energy: -106.479 Base-Backbone interact. energy: 2.449 local terms energy: -113.727249 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 10.770 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -567.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910393 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.306 local terms energy: -156.353437 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -502.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.723083 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.486 local terms energy: -135.358586 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.424285 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.001 local terms energy: -150.232323 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 4.015 (S_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: 22 Temperature: 1.050000 Total energy: -538.399027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469515 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.071 local terms energy: -147.286972 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -539.116184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583215 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.276 local terms energy: -152.006237 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -461.940367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532081 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.444 local terms energy: -129.279356 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 6.592 (S_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: 22 Temperature: 1.200000 Total energy: -440.829020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.829020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.975648 (E_RNA) where: Base-Base interactions energy: -312.477 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.546 local terms energy: -136.953205 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -452.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211557 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.538 local terms energy: -114.767593 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -469.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332022 (E_RNA) where: Base-Base interactions energy: -349.737 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.016 local terms energy: -122.578465 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -393.061527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.045496 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.791 local terms energy: -108.112704 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.598898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065899 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.003 local terms energy: -159.735489 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -536.305932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494800 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.015 local terms energy: -155.715399 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -504.957275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.905831 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.058 local terms energy: -139.132673 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.656 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -548.550308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118991 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.417 local terms energy: -148.283497 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -45.308 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -547.629604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161928 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.004 local terms energy: -146.153461 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -451.192651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762427 (E_RNA) where: Base-Base interactions energy: -339.668 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.708 local terms energy: -120.386353 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 9.570 (S_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: 23 Temperature: 1.200000 Total energy: -459.146363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.531565 (E_RNA) where: Base-Base interactions energy: -346.657 where: short stacking energy: -129.884 Base-Backbone interact. energy: 0.668 local terms energy: -121.541724 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 8.385 (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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -450.239910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.239910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.487120 (E_RNA) where: Base-Base interactions energy: -338.984 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.543 local terms energy: -113.960386 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -431.650983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.671649 (E_RNA) where: Base-Base interactions energy: -318.777 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.006 local terms energy: -116.888221 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -386.944148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.467058 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.184 local terms energy: -112.709805 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -571.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108203 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.010 local terms energy: -160.049416 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -538.386757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.319944 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.007 local terms energy: -155.339698 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -43.749 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -554.143062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675809 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.357 local terms energy: -151.415630 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -44.670 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.556225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.994087 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.309 local terms energy: -127.759639 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -554.916423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071623 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.004 local terms energy: -159.431140 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -463.229273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993258 (E_RNA) where: Base-Base interactions energy: -342.286 where: short stacking energy: -131.336 Base-Backbone interact. energy: -0.531 local terms energy: -128.175828 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 7.764 (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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -462.569816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653962 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.485 local terms energy: -134.473710 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -433.136712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.136712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919159 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -119.580 Base-Backbone interact. energy: 0.496 local terms energy: -114.762944 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 11.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -412.174944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.174944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.754082 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -94.833 Base-Backbone interact. energy: -1.351 local terms energy: -122.230949 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -420.239921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.239921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.856600 (E_RNA) where: Base-Base interactions energy: -320.347 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.023 local terms energy: -104.486646 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 4.617 (S_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: 25 Temperature: 0.900000 Total energy: -574.826979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091556 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.032 local terms energy: -163.492394 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -553.582218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876079 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.509 local terms energy: -153.167465 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -526.216346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.305456 (E_RNA) where: Base-Base interactions energy: -377.206 where: short stacking energy: -141.117 Base-Backbone interact. energy: 1.409 local terms energy: -151.508182 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -553.768738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170863 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.000 local terms energy: -150.864935 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -487.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273939 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.241 local terms energy: -130.145272 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -486.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604343 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.527 local terms energy: -138.285711 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -429.435391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.435391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.786521 (E_RNA) where: Base-Base interactions energy: -305.151 where: short stacking energy: -108.148 Base-Backbone interact. energy: -1.398 local terms energy: -129.237928 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 6.351 (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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -444.012720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.012720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.570277 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -110.021 Base-Backbone interact. energy: 0.013 local terms energy: -123.819419 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -391.257677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.786059 (E_RNA) where: Base-Base interactions energy: -276.679 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.149 local terms energy: -118.256280 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -447.205867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163619 (E_RNA) where: Base-Base interactions energy: -325.626 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.146 local terms energy: -126.391826 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 4.958 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.698072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846976 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -165.187084 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -48.690 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -562.653543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766681 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.164 local terms energy: -154.198501 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -567.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880155 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.000 local terms energy: -152.819481 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.735599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580258 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.005 local terms energy: -132.688354 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -479.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.331295 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.062 local terms energy: -139.742661 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -461.003948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949300 (E_RNA) where: Base-Base interactions energy: -338.274 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.967 local terms energy: -122.708704 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -34.208 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -446.981621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.974172 (E_RNA) where: Base-Base interactions energy: -332.300 where: short stacking energy: -120.511 Base-Backbone interact. energy: -1.284 local terms energy: -126.869061 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -433.198173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.731977 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.704 local terms energy: -120.385557 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -461.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186818 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -127.256 Base-Backbone interact. energy: 2.816 local terms energy: -118.527632 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.059 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -393.574112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.574112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.171241 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.215 local terms energy: -115.532353 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 7.597 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -574.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561751 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -157.460 Base-Backbone interact. energy: 0.219 local terms energy: -157.865147 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -585.206483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527497 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.002 local terms energy: -172.948319 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -542.954879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526420 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -145.533 Base-Backbone interact. energy: 0.902 local terms energy: -149.346484 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -496.550166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.550166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878162 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.588 local terms energy: -130.148111 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.628792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.993615 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.001 local terms energy: -138.557272 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -460.521075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.521075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854386 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.099 local terms energy: -131.610292 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -419.268170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.268170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785367 (E_RNA) where: Base-Base interactions energy: -321.030 where: short stacking energy: -113.034 Base-Backbone interact. energy: -0.832 local terms energy: -111.923641 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 14.517 (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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -495.448774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.029301 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -134.000 Base-Backbone interact. energy: 0.392 local terms energy: -139.154359 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -40.050 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -428.846674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.846674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.289702 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.585 local terms energy: -110.077934 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -387.982848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.982848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.424925 (E_RNA) where: Base-Base interactions energy: -283.094 where: short stacking energy: -98.220 Base-Backbone interact. energy: 1.065 local terms energy: -113.396357 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -579.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531893 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -164.237026 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -576.536751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818536 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.004 local terms energy: -166.722773 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -550.264601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351774 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.245 local terms energy: -155.500675 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -497.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521828 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.998 local terms energy: -139.670291 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 2.003 (S_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: 28 Temperature: 1.100000 Total energy: -531.705397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113668 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.003 local terms energy: -143.779820 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.657 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -462.932648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.932648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506884 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.062 local terms energy: -132.673648 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -484.879373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.879373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053047 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -126.511 Base-Backbone interact. energy: -0.039 local terms energy: -127.686885 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.725 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -402.014245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.014245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.348192 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -107.616 Base-Backbone interact. energy: 3.189 local terms energy: -105.767154 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 15.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -385.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.939352 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -100.563 Base-Backbone interact. energy: 1.254 local terms energy: -116.643572 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -410.655817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.655817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.478043 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -117.749 Base-Backbone interact. energy: -1.686 local terms energy: -101.272006 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -581.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572991 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.007 local terms energy: -159.558795 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -578.383433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653830 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.074 local terms energy: -161.565012 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -49.893 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -533.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908673 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.533 local terms energy: -145.032501 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -548.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717295 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.002 local terms energy: -147.327600 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -478.469909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.469909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373200 (E_RNA) where: Base-Base interactions energy: -346.074 where: short stacking energy: -131.286 Base-Backbone interact. energy: -1.417 local terms energy: -135.882031 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -491.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.677180 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.054 local terms energy: -135.002318 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -37.646 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -456.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.601542 (E_RNA) where: Base-Base interactions energy: -343.236 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.396 local terms energy: -115.969619 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -32.576 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -392.942772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.942772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.028895 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -93.868 Base-Backbone interact. energy: 2.285 local terms energy: -110.213270 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -391.832760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.773298 (E_RNA) where: Base-Base interactions energy: -284.149 where: short stacking energy: -109.990 Base-Backbone interact. energy: 0.630 local terms energy: -116.254667 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 7.941 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -408.165515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.165515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.932110 (E_RNA) where: Base-Base interactions energy: -300.520 where: short stacking energy: -115.725 Base-Backbone interact. energy: 1.360 local terms energy: -117.772340 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 8.767 (S_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: 30 Temperature: 0.900000 Total energy: -576.796909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210920 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -163.824490 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -48.255 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -585.896651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968961 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -166.920527 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -548.147430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235858 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.001 local terms energy: -143.616878 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -537.564161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064830 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -150.654 Base-Backbone interact. energy: -1.770 local terms energy: -138.315725 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -497.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476396 (E_RNA) where: Base-Base interactions energy: -360.145 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.253 local terms energy: -141.078103 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -471.364453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.349057 (E_RNA) where: Base-Base interactions energy: -356.695 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.772 local terms energy: -118.883681 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -466.236455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.236455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.589703 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -121.873 Base-Backbone interact. energy: -0.439 local terms energy: -116.281987 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -395.732301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.732301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.724001 (E_RNA) where: Base-Base interactions energy: -288.065 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.022 local terms energy: -118.637486 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -434.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.440450 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -116.837 Base-Backbone interact. energy: 0.667 local terms energy: -128.293047 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 4.670 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -402.227800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.227800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235492 (E_RNA) where: Base-Base interactions energy: -287.835 where: short stacking energy: -105.575 Base-Backbone interact. energy: -1.031 local terms energy: -122.368904 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -578.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168767 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.005 local terms energy: -159.971021 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -556.395055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780370 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.853695 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -45.699 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -565.740091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228925 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.005 local terms energy: -158.489058 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.087 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -541.668041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334277 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -151.867 Base-Backbone interact. energy: -1.298 local terms energy: -149.279488 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -496.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.147461 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -143.344 Base-Backbone interact. energy: 0.709 local terms energy: -129.357441 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 1.940 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -459.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142473 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.122 local terms energy: -118.319956 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -464.042580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.042580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.804779 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.764 local terms energy: -130.685142 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -486.606419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.606419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349395 (E_RNA) where: Base-Base interactions energy: -353.929 where: short stacking energy: -126.101 Base-Backbone interact. energy: -1.566 local terms energy: -132.853757 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -385.075201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.075201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.768265 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -110.145 Base-Backbone interact. energy: 0.959 local terms energy: -108.431550 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 4.693 (S_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: 31 Temperature: 1.350000 Total energy: -375.948644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093493 (E_RNA) where: Base-Base interactions energy: -279.292 where: short stacking energy: -97.424 Base-Backbone interact. energy: 1.002 local terms energy: -106.803133 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -583.245015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567533 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -161.290472 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423011 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.124 local terms energy: -162.414556 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.317 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -575.807035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409989 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.156 local terms energy: -162.615735 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -539.919694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048748 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.529 local terms energy: -146.276059 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -494.455587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.682475 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.123 local terms energy: -130.126078 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -471.592834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.911811 (E_RNA) where: Base-Base interactions energy: -330.700 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.172 local terms energy: -143.039455 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 2.319 (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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.565189 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -141.890 Base-Backbone interact. energy: 1.237 local terms energy: -135.992616 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.592889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.592889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553303 (E_RNA) where: Base-Base interactions energy: -344.639 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.667 local terms energy: -112.247783 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 3.960 (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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -421.210953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.210953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.501269 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.677 local terms energy: -115.466237 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 5.290 (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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -365.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.472440 (E_RNA) where: Base-Base interactions energy: -280.331 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.073 local terms energy: -90.069199 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -582.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787344 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.309078 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.537 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: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -579.525541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634446 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.000 local terms energy: -157.626956 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -565.427249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.427249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669508 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.000 local terms energy: -160.587087 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -539.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369633 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.243 local terms energy: -143.611794 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -510.901851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572159 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -140.628 Base-Backbone interact. energy: 0.824 local terms energy: -136.823254 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -509.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102912 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.874 local terms energy: -143.320932 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -471.878018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218946 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.064 local terms energy: -125.339079 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -449.864105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598430 (E_RNA) where: Base-Base interactions energy: -322.822 where: short stacking energy: -112.248 Base-Backbone interact. energy: 2.991 local terms energy: -133.767443 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -431.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.163315 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -117.339 Base-Backbone interact. energy: -0.498 local terms energy: -118.486690 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -358.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.234263 (E_RNA) where: Base-Base interactions energy: -260.345 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.690 local terms energy: -110.199274 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -582.823862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.150366 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.002 local terms energy: -169.493553 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -578.687005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143653 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.000 local terms energy: -165.123764 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -567.802698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991691 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.002 local terms energy: -154.336053 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.100 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: 34 Temperature: 1.050000 Total energy: -545.054700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274208 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.232 local terms energy: -155.776802 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -506.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.854572 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.510 local terms energy: -134.290981 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.087503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.087503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.867430 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -135.351 Base-Backbone interact. energy: 2.107 local terms energy: -138.504287 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 3.780 (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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -440.313357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.313357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.601710 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.513 local terms energy: -122.138697 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -442.950341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.950341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419178 (E_RNA) where: Base-Base interactions energy: -336.214 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.896 local terms energy: -116.309015 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 10.469 (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: 34 Temperature: 1.300000 Total energy: -425.898515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.898515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.361859 (E_RNA) where: Base-Base interactions energy: -312.085 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.504 local terms energy: -127.772144 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -364.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.984848 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -91.047 Base-Backbone interact. energy: 1.960 local terms energy: -96.554236 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -582.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653840 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.000 local terms energy: -169.227727 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.103 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -557.948608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011893 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -148.963 Base-Backbone interact. energy: 3.906 local terms energy: -161.880067 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698119 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.052 local terms energy: -160.553421 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -520.442045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511657 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -144.725 Base-Backbone interact. energy: 3.191 local terms energy: -137.555684 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.589 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -524.094064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.094064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.124392 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.311 local terms energy: -142.192843 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.129 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -488.155473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.155473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794593 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.235 local terms energy: -129.298400 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -486.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.112861 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -132.493 Base-Backbone interact. energy: 0.194 local terms energy: -134.733517 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -41.093 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -455.823509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.823509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249933 (E_RNA) where: Base-Base interactions energy: -335.703 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.398 local terms energy: -126.148709 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 6.426 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -427.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.361260 (E_RNA) where: Base-Base interactions energy: -310.469 where: short stacking energy: -108.919 Base-Backbone interact. energy: -1.162 local terms energy: -125.730376 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -354.361249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.529939 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.048 local terms energy: -99.005129 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -19.975 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -592.877766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065296 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -158.817 Base-Backbone interact. energy: 0.973 local terms energy: -175.731542 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -565.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789912 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.245 local terms energy: -158.162057 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -560.018769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681074 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.003 local terms energy: -157.750229 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.145788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347923 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.017 local terms energy: -140.080057 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.981133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579517 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.390 local terms energy: -144.602005 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -480.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.668538 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -127.562 Base-Backbone interact. energy: 1.256 local terms energy: -119.545160 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -460.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262947 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.502 local terms energy: -117.157126 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -477.219110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.219110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282019 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.405 local terms energy: -123.419311 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -408.514963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.777805 (E_RNA) where: Base-Base interactions energy: -319.160 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.417 local terms energy: -100.200737 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -400.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.518444 (E_RNA) where: Base-Base interactions energy: -315.449 where: short stacking energy: -99.715 Base-Backbone interact. energy: 2.784 local terms energy: -90.853894 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -585.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490189 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -161.295 Base-Backbone interact. energy: 0.192 local terms energy: -165.070981 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -574.175347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703567 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.671 local terms energy: -155.941398 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.648 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -561.347751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879075 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.008 local terms energy: -159.000231 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -49.121 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -548.165790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678930 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.393 local terms energy: -145.534396 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -506.060495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.060495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033195 (E_RNA) where: Base-Base interactions energy: -368.428 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.395 local terms energy: -141.209601 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161963 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.872 local terms energy: -133.660807 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -490.019703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181355 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.288 local terms energy: -141.290275 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -473.765355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.765355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218892 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.604 local terms energy: -115.645603 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -419.508055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.508055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076684 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.371 local terms energy: -102.609076 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 7.569 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -382.007740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.007740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.834118 (E_RNA) where: Base-Base interactions energy: -275.868 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.980 local terms energy: -113.986258 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -579.148480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401421 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.000 local terms energy: -168.348132 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -572.908256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429911 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.005 local terms energy: -157.582072 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -560.046382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201842 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.391309 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.384 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -542.290003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603608 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.268 local terms energy: -148.404943 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.636765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576195 (E_RNA) where: Base-Base interactions energy: -356.839 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.188 local terms energy: -142.548954 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -35.318 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -465.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358577 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -127.600 Base-Backbone interact. energy: 0.188 local terms energy: -135.005273 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -486.877358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.877358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331262 (E_RNA) where: Base-Base interactions energy: -356.257 where: short stacking energy: -117.512 Base-Backbone interact. energy: 0.776 local terms energy: -131.850508 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -477.750603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620549 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -131.869 Base-Backbone interact. energy: 3.772 local terms energy: -139.863053 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 4.870 (S_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: 38 Temperature: 1.300000 Total energy: -401.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.809698 (E_RNA) where: Base-Base interactions energy: -291.639 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.065 local terms energy: -114.105054 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -397.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.649692 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -104.529 Base-Backbone interact. energy: 1.769 local terms energy: -110.038771 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 13.003 (S_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: 39 Temperature: 0.900000 Total energy: -582.188389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362872 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.007 local terms energy: -162.110721 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.649 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -565.314021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552311 (E_RNA) where: Base-Base interactions energy: -401.146 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.200 local terms energy: -164.206567 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.323 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -562.360565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731003 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.006 local terms energy: -143.673632 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -545.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381450 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.203 local terms energy: -146.762212 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -470.516489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692992 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -120.116 Base-Backbone interact. energy: 0.605 local terms energy: -132.593777 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -477.579812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.579812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.513443 (E_RNA) where: Base-Base interactions energy: -359.148 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.345 local terms energy: -122.020431 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -480.427623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.244098 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.270 local terms energy: -134.026816 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -487.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060747 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -133.035 Base-Backbone interact. energy: 1.186 local terms energy: -134.365139 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 5.511 (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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -411.449261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.449261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.804880 (E_RNA) where: Base-Base interactions energy: -300.299 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.931 local terms energy: -114.575089 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -404.796085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.796085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.330434 (E_RNA) where: Base-Base interactions energy: -301.878 where: short stacking energy: -105.410 Base-Backbone interact. energy: 2.583 local terms energy: -112.035239 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 6.534 (S_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: 40 Temperature: 0.900000 Total energy: -575.920956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784098 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.009 local terms energy: -160.951000 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -564.851019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177039 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.008 local terms energy: -164.460461 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -52.008 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -538.454768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889432 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.233 local terms energy: -150.408401 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -560.113998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515898 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.001 local terms energy: -149.473267 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -483.822793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.900908 (E_RNA) where: Base-Base interactions energy: -349.895 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.016 local terms energy: -134.989568 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.412 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -483.859475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.859475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922774 (E_RNA) where: Base-Base interactions energy: -353.691 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.395 local terms energy: -132.836552 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -475.759018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.759018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812767 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.480 local terms energy: -129.241696 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 2.054 (S_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: 40 Temperature: 1.250000 Total energy: -489.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768899 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -133.708 Base-Backbone interact. energy: 0.920 local terms energy: -132.282622 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -395.057859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.057859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.099009 (E_RNA) where: Base-Base interactions energy: -292.071 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.210 local terms energy: -109.817826 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -406.177524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.177524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.680766 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -105.982 Base-Backbone interact. energy: 1.024 local terms energy: -105.007591 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.228087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513313 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.007 local terms energy: -163.057867 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -566.977573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421656 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.002 local terms energy: -165.870000 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.260701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.260701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562140 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.309 local terms energy: -140.320580 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -44.328 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -560.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247138 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -158.097812 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -488.499506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277607 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.419 local terms energy: -146.500060 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -517.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539341 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.251 local terms energy: -134.703677 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -42.586 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -480.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.943041 (E_RNA) where: Base-Base interactions energy: -349.236 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.336 local terms energy: -135.370640 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -457.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.125103 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -122.326 Base-Backbone interact. energy: 1.715 local terms energy: -119.831052 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -362.131435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.131435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.318585 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.364 local terms energy: -104.855911 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -397.017563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.017563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169271 (E_RNA) where: Base-Base interactions energy: -291.683 where: short stacking energy: -106.778 Base-Backbone interact. energy: -1.003 local terms energy: -112.483705 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.536 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -578.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835480 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.003 local terms energy: -164.702399 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.062924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396364 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -157.869933 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -563.710916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241455 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.002 local terms energy: -150.035772 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.641 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -537.449987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.174452 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.783 local terms energy: -152.623732 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -46.346 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -514.706320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.706320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016086 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.026 local terms energy: -150.749616 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 2.310 (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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -482.826231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.035227 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -131.372 Base-Backbone interact. energy: 1.723 local terms energy: -129.387215 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -477.413077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503898 (E_RNA) where: Base-Base interactions energy: -361.699 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.355 local terms energy: -117.450053 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -37.348 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -453.005782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.005782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660947 (E_RNA) where: Base-Base interactions energy: -330.050 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.151 local terms energy: -127.460299 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.522 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -410.887567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.887567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.184472 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -103.720 Base-Backbone interact. energy: 1.447 local terms energy: -123.139129 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -357.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743752 (E_RNA) where: Base-Base interactions energy: -268.764 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.384 local terms energy: -93.595766 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -584.398275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512944 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.002 local terms energy: -162.191574 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.329711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552357 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.055951 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -569.010251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298681 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.045 local terms energy: -163.835787 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -511.254640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.254640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642735 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.018 local terms energy: -136.815898 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -39.931 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -528.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.647389 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.255 local terms energy: -148.242389 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -482.645687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.645687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561284 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -134.814 Base-Backbone interact. energy: 1.718 local terms energy: -124.347775 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.239198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.120196 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.854 local terms energy: -134.022515 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.039 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -419.700344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.415401 (E_RNA) where: Base-Base interactions energy: -299.187 where: short stacking energy: -102.236 Base-Backbone interact. energy: -1.362 local terms energy: -125.866877 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -412.485781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.485781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.611118 (E_RNA) where: Base-Base interactions energy: -305.471 where: short stacking energy: -104.108 Base-Backbone interact. energy: -1.192 local terms energy: -120.948116 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -340.849978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.650042 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -83.459 Base-Backbone interact. energy: 1.485 local terms energy: -106.318523 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -578.008587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247124 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.158 local terms energy: -163.806867 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -573.190546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443559 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.008 local terms energy: -164.629134 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.739 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: 44 Temperature: 1.000000 Total energy: -561.053119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372124 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.121 local terms energy: -151.057309 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.124 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -516.361579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.361579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259430 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.026 local terms energy: -136.992347 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -529.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185616 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.055 local terms energy: -149.343939 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -501.949913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.949913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727941 (E_RNA) where: Base-Base interactions energy: -369.012 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.074 local terms energy: -134.642086 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -42.711 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -485.580286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.995983 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -137.827 Base-Backbone interact. energy: 1.232 local terms energy: -134.629013 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -436.309765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.309765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.905742 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.020 local terms energy: -119.482998 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 4.596 (S_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: 44 Temperature: 1.300000 Total energy: -403.703073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.512838 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -113.406 Base-Backbone interact. energy: 0.533 local terms energy: -89.056972 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -360.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.528557 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.173 local terms energy: -103.620422 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 11.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -576.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.704484 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.000 local terms energy: -164.739704 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.586 (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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -573.786848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193752 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.175 local terms energy: -156.509325 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -559.391647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866933 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.003 local terms energy: -151.002162 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -533.478268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037708 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -147.661 Base-Backbone interact. energy: 1.304 local terms energy: -145.638156 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -511.800361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.485755 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.004 local terms energy: -137.127265 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -497.170141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445445 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -142.773 Base-Backbone interact. energy: 0.055 local terms energy: -142.583231 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -487.067751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.678876 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -125.446 Base-Backbone interact. energy: 1.140 local terms energy: -137.300107 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -33.480 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -431.598227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.598227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.282034 (E_RNA) where: Base-Base interactions energy: -315.418 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.417 local terms energy: -126.446114 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -383.847852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.847852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.628504 (E_RNA) where: Base-Base interactions energy: -285.323 where: short stacking energy: -104.459 Base-Backbone interact. energy: 0.572 local terms energy: -113.877667 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -367.750005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.750005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.382105 (E_RNA) where: Base-Base interactions energy: -275.933 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.356 local terms energy: -99.093177 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -577.384439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148473 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.318 local terms energy: -174.098671 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.282 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -573.135749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588378 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.000 local terms energy: -153.286004 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.775 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -547.593873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.593873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902127 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.497 local terms energy: -155.236750 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -552.207799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654056 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.001 local terms energy: -145.702102 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -526.096328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.096328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544329 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -132.322 Base-Backbone interact. energy: 0.915 local terms energy: -141.148821 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -500.338241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560875 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.296 local terms energy: -140.341532 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -467.623287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.042609 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.581 local terms energy: -126.488460 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 2.419 (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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -466.623707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.449573 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -130.354 Base-Backbone interact. energy: 1.841 local terms energy: -119.928719 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -396.482474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.658943 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.089 local terms energy: -125.515117 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 20.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -438.752212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.752212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.299451 (E_RNA) where: Base-Base interactions energy: -329.046 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.117 local terms energy: -113.136176 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -578.398457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724634 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.001 local terms energy: -169.762886 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -554.549958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.549958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286185 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.242 local terms energy: -149.286817 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -44.780 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -570.626004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915850 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.391207 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -561.311384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593801 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.239 local terms energy: -155.997951 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.944 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -514.351725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615542 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.074 local terms energy: -140.247750 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -510.296521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065733 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.395 local terms energy: -130.227729 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -464.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998079 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.202 local terms energy: -123.460384 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -412.279568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.279568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.436373 (E_RNA) where: Base-Base interactions energy: -311.359 where: short stacking energy: -124.108 Base-Backbone interact. energy: -1.186 local terms energy: -112.891562 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 13.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -464.543497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.543497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.311425 (E_RNA) where: Base-Base interactions energy: -336.741 where: short stacking energy: -123.024 Base-Backbone interact. energy: 1.557 local terms energy: -132.127605 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -431.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951599 (E_RNA) where: Base-Base interactions energy: -294.813 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.022 local terms energy: -142.117162 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -580.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375680 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.004 local terms energy: -166.382013 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.111 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: 48 Temperature: 0.950000 Total energy: -551.158562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637247 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.460 local terms energy: -153.465058 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -44.515 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -558.229646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884806 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.001 local terms energy: -158.724569 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046284 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.001 local terms energy: -153.992745 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.815227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326561 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.082 local terms energy: -140.394803 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -499.437526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.437526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514350 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.505 local terms energy: -138.733515 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -463.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762347 (E_RNA) where: Base-Base interactions energy: -353.660 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.202 local terms energy: -119.013853 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -398.299484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.299484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.580541 (E_RNA) where: Base-Base interactions energy: -297.013 where: short stacking energy: -106.718 Base-Backbone interact. energy: 0.627 local terms energy: -112.194082 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -444.135101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.135101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207561 (E_RNA) where: Base-Base interactions energy: -330.267 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.018 local terms energy: -115.923399 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -35.474 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -476.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465641 (E_RNA) where: Base-Base interactions energy: -350.508 where: short stacking energy: -124.102 Base-Backbone interact. energy: 0.843 local terms energy: -129.800761 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 2.804 (S_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: 49 Temperature: 0.900000 Total energy: -591.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977687 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.003 local terms energy: -161.429871 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -571.628462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089853 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.002 local terms energy: -158.474811 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -553.930708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823512 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.069 local terms energy: -153.929419 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.744 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -565.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.540411 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.290 local terms energy: -146.899308 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -504.414432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559247 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.201 local terms energy: -140.020168 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -498.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367942 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.297 local terms energy: -129.725027 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -490.882494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182008 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.735 local terms energy: -129.041504 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -446.779641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968662 (E_RNA) where: Base-Base interactions energy: -322.638 where: short stacking energy: -115.877 Base-Backbone interact. energy: 0.308 local terms energy: -127.638564 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -407.367123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601132 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -106.653 Base-Backbone interact. energy: 0.333 local terms energy: -119.177262 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 12.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -462.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.838162 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.889 local terms energy: -131.550834 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -587.445394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550046 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.002 local terms energy: -170.265861 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -52.679 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -572.633870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996130 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.048 local terms energy: -159.932927 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -566.839635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297022 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.027 local terms energy: -159.086694 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -543.638416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880587 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.770 local terms energy: -148.760454 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -507.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.030043 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.539 local terms energy: -145.138853 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -494.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354060 (E_RNA) where: Base-Base interactions energy: -351.756 where: short stacking energy: -127.459 Base-Backbone interact. energy: 0.779 local terms energy: -146.376835 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -40.754 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -480.321370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.321370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105298 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.359 local terms energy: -128.380806 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -473.420103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.982824 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -126.296 Base-Backbone interact. energy: -0.048 local terms energy: -123.109205 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -476.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.817779 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -132.196 Base-Backbone interact. energy: 1.422 local terms energy: -118.542521 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.043 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -389.438729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.336035 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -101.340 Base-Backbone interact. energy: 0.742 local terms energy: -108.242132 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -580.012164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431369 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.000 local terms energy: -163.342287 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -575.634900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817056 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.001 local terms energy: -159.840777 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -561.080099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569489 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.063 local terms energy: -155.611305 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -48.750 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -514.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324768 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -152.275 Base-Backbone interact. energy: 2.180 local terms energy: -149.321629 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -532.783453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234559 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.318 local terms energy: -139.246197 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -40.663 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -497.285052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.285052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.897524 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.108 local terms energy: -135.104183 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -38.925 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -487.616862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.616862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490740 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.034 local terms energy: -141.854023 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -480.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195954 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -125.843 Base-Backbone interact. energy: 0.368 local terms energy: -137.876654 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 3.343 (S_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: 51 Temperature: 1.300000 Total energy: -471.652861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561926 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.017 local terms energy: -138.550431 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -38.519 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -395.867072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.867072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777039 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -112.302 Base-Backbone interact. energy: 1.290 local terms energy: -114.194067 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -584.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895005 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.215426 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.478 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -569.782041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130783 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.002 local terms energy: -156.338255 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -567.217729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320891 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -156.881 Base-Backbone interact. energy: 0.235 local terms energy: -156.252874 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -515.723317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.723317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.912410 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.564 local terms energy: -141.724708 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -532.927183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179028 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.280 local terms energy: -142.442962 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -498.814647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.608018 (E_RNA) where: Base-Base interactions energy: -360.223 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.180 local terms energy: -139.371006 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -495.853032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.853032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511901 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.874 local terms energy: -124.988692 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -473.964367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.964367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.075629 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -122.744 Base-Backbone interact. energy: 1.482 local terms energy: -131.090686 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.752 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -461.174950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593966 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.078 local terms energy: -116.595919 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -378.673099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.459424 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.050 local terms energy: -106.310311 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 12.786 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -582.508398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205642 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.001 local terms energy: -171.752876 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -577.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270488 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.244141 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.651 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -569.632388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835431 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.002 local terms energy: -156.906931 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -531.724177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.724177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.723105 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.007 local terms energy: -155.411026 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 1.999 (S_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: 53 Temperature: 1.100000 Total energy: -530.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472133 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.881 local terms energy: -139.670032 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -493.390505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129832 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.073 local terms energy: -143.742303 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -496.340631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.542143 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -128.400 Base-Backbone interact. energy: 0.426 local terms energy: -137.562258 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.918 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -484.112124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.451925 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -139.128 Base-Backbone interact. energy: 0.322 local terms energy: -129.574232 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222915 (E_RNA) where: Base-Base interactions energy: -358.785 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.254 local terms energy: -119.183755 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.342 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -365.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172783 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -95.481 Base-Backbone interact. energy: -0.758 local terms energy: -104.506636 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -582.337930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754174 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.017 local terms energy: -176.989237 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.730 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -568.437328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.755431 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -155.789610 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.734 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -535.125824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011793 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.009 local terms energy: -159.172412 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -45.082 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -558.551678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862234 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.002 local terms energy: -144.502096 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.205484 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.211 local terms energy: -135.683092 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -528.616908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.983468 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.189 local terms energy: -139.253688 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -475.103043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891879 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.084 local terms energy: -135.036260 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -38.226 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -487.476344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.476344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205948 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -130.250 Base-Backbone interact. energy: 1.619 local terms energy: -139.927491 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -38.916 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -460.937580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.937580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.746222 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -123.536 Base-Backbone interact. energy: 2.882 local terms energy: -124.338230 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.184 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -385.272493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.245278 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -97.722 Base-Backbone interact. energy: 1.528 local terms energy: -109.921931 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -574.588220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743279 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.304 local terms energy: -166.428405 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -571.517902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718963 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.002 local terms energy: -159.153518 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -527.271877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.271877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.784465 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.099736 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -558.372883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829174 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.007 local terms energy: -159.440163 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -503.440267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916283 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -133.436 Base-Backbone interact. energy: 0.389 local terms energy: -133.512341 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -499.953706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.953706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574552 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.664 local terms energy: -127.619716 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -522.453623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.824499 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.579 local terms energy: -135.887024 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -477.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.168936 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.267 local terms energy: -113.166163 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -460.716165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.716165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.642772 (E_RNA) where: Base-Base interactions energy: -331.314 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.049 local terms energy: -131.279765 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -344.160658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.620672 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.337 local terms energy: -103.769463 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 19.460 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -593.780516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956177 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.001 local terms energy: -178.977475 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -561.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298139 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.001 local terms energy: -154.117286 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -574.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370731 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.318467 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -560.070253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714979 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.296 local terms energy: -156.259887 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -502.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774633 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -141.013 Base-Backbone interact. energy: 0.785 local terms energy: -132.385240 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -495.285878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.059922 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.785 local terms energy: -129.597530 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.769 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -494.141122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.141122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.207048 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -134.278 Base-Backbone interact. energy: 2.661 local terms energy: -144.355044 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.892 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -513.554182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.991834 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -145.640 Base-Backbone interact. energy: 0.635 local terms energy: -128.629180 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -432.742908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.742908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.758599 (E_RNA) where: Base-Base interactions energy: -315.191 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.341 local terms energy: -123.226661 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -355.566637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.566637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.132929 (E_RNA) where: Base-Base interactions energy: -279.872 where: short stacking energy: -94.519 Base-Backbone interact. energy: -1.876 local terms energy: -85.385065 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -578.701759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.107750 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.000 local terms energy: -159.950796 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -577.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441976 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.124 local terms energy: -157.692123 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.051 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -560.465942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900143 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.008 local terms energy: -144.344091 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -552.061782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084081 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.009 local terms energy: -161.328054 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -506.656396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.612815 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -136.947 Base-Backbone interact. energy: 4.273 local terms energy: -140.790368 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.082837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.082837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503802 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.633 local terms energy: -138.914501 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.040 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -470.411635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.411635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487265 (E_RNA) where: Base-Base interactions energy: -345.215 where: short stacking energy: -123.883 Base-Backbone interact. energy: -1.028 local terms energy: -130.244643 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.624589 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.260 local terms energy: -126.567848 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -441.754286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.754286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.972282 (E_RNA) where: Base-Base interactions energy: -317.654 where: short stacking energy: -115.548 Base-Backbone interact. energy: 0.506 local terms energy: -126.824313 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -32.189 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -356.966909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.316443 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.820 local terms energy: -109.166000 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 20.350 (S_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: 58 Temperature: 0.900000 Total energy: -580.558052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790707 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.010 local terms energy: -148.879296 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.886 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -572.652789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314414 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.765808 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.662 (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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -559.646318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896111 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.002 local terms energy: -152.903678 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -557.681569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163253 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.004 local terms energy: -154.160571 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.810 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -500.488707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.861170 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.182 local terms energy: -139.060184 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.910 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -499.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128164 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -138.827 Base-Backbone interact. energy: 2.216 local terms energy: -123.479437 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -515.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.296007 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -141.037 Base-Backbone interact. energy: -1.423 local terms energy: -135.961857 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -43.107 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -469.427089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.952327 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -126.717 Base-Backbone interact. energy: -1.182 local terms energy: -124.877233 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -453.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709910 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.079 local terms energy: -121.460052 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -406.307195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.307195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.148170 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -102.281 Base-Backbone interact. energy: 1.670 local terms energy: -106.817203 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -587.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508810 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.000 local terms energy: -169.939095 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -562.411374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796445 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.787 local terms energy: -156.577771 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.568 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -566.470492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820388 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.156094 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -554.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747516 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.632 local terms energy: -151.134923 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.459 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -498.459916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810395 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.272 local terms energy: -137.961368 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -503.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.205203 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.180 local terms energy: -128.567501 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.465 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.969683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.969683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496906 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.848 local terms energy: -137.279163 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -470.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.090595 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -120.242 Base-Backbone interact. energy: 1.318 local terms energy: -132.471041 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.464 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -453.002031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.002031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.879075 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.025 local terms energy: -132.605696 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -403.255856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.255856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.549984 (E_RNA) where: Base-Base interactions energy: -308.041 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.456 local terms energy: -105.053156 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -584.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612236 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.002 local terms energy: -171.842701 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -49.845 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -581.802002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227053 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.001 local terms energy: -169.593057 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -563.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070969 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.000 local terms energy: -158.785341 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -554.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.425334 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.004 local terms energy: -154.369156 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -505.447344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.447344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487102 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -130.688 Base-Backbone interact. energy: 0.885 local terms energy: -147.789489 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -497.357805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191939 (E_RNA) where: Base-Base interactions energy: -361.799 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.192 local terms energy: -138.201281 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -38.727 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -518.084203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.084203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025771 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -147.579 Base-Backbone interact. energy: 0.512 local terms energy: -138.303918 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -43.275 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -478.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876584 (E_RNA) where: Base-Base interactions energy: -359.999 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.123 local terms energy: -118.755087 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -451.822566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.822566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581283 (E_RNA) where: Base-Base interactions energy: -340.051 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.033 local terms energy: -116.497712 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -414.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.861593 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.563 local terms energy: -118.982854 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 11.487 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -577.157321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364497 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.006 local terms energy: -167.709956 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -576.421466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622350 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.006 local terms energy: -164.614275 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -552.581397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831945 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.001 local terms energy: -143.523295 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -554.800917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947761 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.018 local terms energy: -142.035916 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -518.645162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.287060 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.063 local terms energy: -146.836329 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.281891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789955 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.306 local terms energy: -143.035949 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -486.463714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.463714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666332 (E_RNA) where: Base-Base interactions energy: -360.640 where: short stacking energy: -133.870 Base-Backbone interact. energy: 2.377 local terms energy: -132.403940 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.295 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -462.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966963 (E_RNA) where: Base-Base interactions energy: -340.561 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.004 local terms energy: -125.402057 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -477.202150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.202150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083630 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.268 local terms energy: -131.728044 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -402.425819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626741 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -110.698 Base-Backbone interact. energy: -1.113 local terms energy: -118.426771 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -580.543626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801027 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.001 local terms energy: -159.032769 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -576.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479304 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.000 local terms energy: -168.116979 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -560.138035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555183 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.006 local terms energy: -154.825655 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -555.008912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411316 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.860607 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.885 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -535.496328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925354 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.407 local terms energy: -145.130555 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -495.206321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.206321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.964905 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -130.472 Base-Backbone interact. energy: 0.272 local terms energy: -132.140649 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -457.992237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.018671 (E_RNA) where: Base-Base interactions energy: -338.262 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.714 local terms energy: -123.042837 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -450.220685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.220685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914135 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.015 local terms energy: -111.101486 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -6.226 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -455.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.764681 (E_RNA) where: Base-Base interactions energy: -326.107 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.239 local terms energy: -134.419066 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -368.173708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.173708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.498715 (E_RNA) where: Base-Base interactions energy: -278.791 where: short stacking energy: -96.434 Base-Backbone interact. energy: -1.195 local terms energy: -105.512398 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -580.800399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828814 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.003 local terms energy: -167.097957 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -566.951497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532008 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.008 local terms energy: -164.472390 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -571.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111851 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.673741 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -562.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.049024 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -155.791132 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130408 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.126 local terms energy: -136.929492 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -497.985080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726811 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.127 local terms energy: -136.007034 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -447.504705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.504705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646563 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.253 local terms energy: -123.087064 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -471.855494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.855494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.644039 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -130.055 Base-Backbone interact. energy: 1.951 local terms energy: -118.769240 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -38.577 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -436.619447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.619447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.730198 (E_RNA) where: Base-Base interactions energy: -319.588 where: short stacking energy: -115.560 Base-Backbone interact. energy: 0.016 local terms energy: -119.158657 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -35.825 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -386.836567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.836567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.076649 (E_RNA) where: Base-Base interactions energy: -288.895 where: short stacking energy: -103.096 Base-Backbone interact. energy: 4.575 local terms energy: -113.756208 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 11.240 (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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -585.407431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767114 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.000 local terms energy: -170.407220 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -575.686537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270818 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.002 local terms energy: -161.919321 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -574.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771788 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.280 local terms energy: -169.627234 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.981 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -566.188939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902810 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.003 local terms energy: -161.474827 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.607 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -531.891862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323411 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.084 local terms energy: -141.383873 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -490.133164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.133164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421118 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -136.147 Base-Backbone interact. energy: 0.550 local terms energy: -132.248495 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -497.661290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995923 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.022 local terms energy: -135.146528 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -461.602471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.905872 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.045 local terms energy: -112.134648 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.979 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -454.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548960 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -118.158 Base-Backbone interact. energy: 6.411 local terms energy: -130.086581 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -34.739 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -401.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.129988 (E_RNA) where: Base-Base interactions energy: -289.605 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.724 local terms energy: -123.801750 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 12.916 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -574.964711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094029 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.008 local terms energy: -155.863564 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -568.995164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.995164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456458 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.002 local terms energy: -158.775477 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.766 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -566.524529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485828 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.832664 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.691 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -552.147130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240079 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.001 local terms energy: -146.023653 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -534.216999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800935 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.186 local terms energy: -144.319659 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -43.587 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -505.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041492 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.923 local terms energy: -146.231080 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -462.512563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473101 (E_RNA) where: Base-Base interactions energy: -340.435 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.274 local terms energy: -126.764400 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -456.975144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.518352 (E_RNA) where: Base-Base interactions energy: -321.319 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.174 local terms energy: -138.024817 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -454.186287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.581331 (E_RNA) where: Base-Base interactions energy: -338.106 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.851 local terms energy: -119.624208 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -35.108 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -421.741839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.082501 (E_RNA) where: Base-Base interactions energy: -318.718 where: short stacking energy: -119.563 Base-Backbone interact. energy: -1.414 local terms energy: -110.949910 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 9.341 (S_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: 66 Temperature: 0.900000 Total energy: -579.674643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851106 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.260676 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -576.497710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118025 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.000 local terms energy: -158.208696 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.783 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -563.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742741 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.889497 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -556.090416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629894 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -152.290 Base-Backbone interact. energy: 0.948 local terms energy: -158.530306 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.203 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.345128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.345128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651050 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.030 local terms energy: -154.517185 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -503.002211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259560 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -136.560 Base-Backbone interact. energy: 0.118 local terms energy: -134.494262 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -41.163 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -487.155847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.155847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113440 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -131.412 Base-Backbone interact. energy: 2.164 local terms energy: -124.476867 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -449.931230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583829 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -115.237 Base-Backbone interact. energy: 1.415 local terms energy: -133.209950 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -447.141717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260755 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.769 local terms energy: -131.048555 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 9.119 (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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -428.830485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.712370 (E_RNA) where: Base-Base interactions energy: -321.044 where: short stacking energy: -115.770 Base-Backbone interact. energy: -1.107 local terms energy: -115.562004 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -585.532177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916108 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.041 local terms energy: -162.909963 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -585.317155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672354 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.004 local terms energy: -168.767635 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -571.059789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322341 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.008 local terms energy: -159.862093 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.975 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: 67 Temperature: 1.050000 Total energy: -554.230710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548679 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.081 local terms energy: -147.852911 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.736 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -546.260338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673720 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.014 local terms energy: -150.063610 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -506.809736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.095222 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -137.598 Base-Backbone interact. energy: 0.608 local terms energy: -137.199731 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.752 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -487.907928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.907928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.751815 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.522 local terms energy: -121.858295 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -39.578 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -473.159023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.916261 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.425 local terms energy: -122.335214 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -456.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.950753 (E_RNA) where: Base-Base interactions energy: -333.728 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.417 local terms energy: -127.806327 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -33.438 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -417.337893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.337893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.696678 (E_RNA) where: Base-Base interactions energy: -323.122 where: short stacking energy: -114.477 Base-Backbone interact. energy: 0.592 local terms energy: -100.166731 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -593.112758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307597 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -170.473114 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -573.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024772 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -164.063657 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -547.034910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915975 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.031 local terms energy: -145.721560 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -49.729 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -559.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328375 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.041 local terms energy: -154.455407 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.316 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -550.539871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839694 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.007 local terms energy: -151.497039 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -508.112557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.112557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544558 (E_RNA) where: Base-Base interactions energy: -373.131 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.734 local terms energy: -135.679760 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -485.498293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.498293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790823 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -126.300 Base-Backbone interact. energy: 1.101 local terms energy: -130.720424 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -457.270018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.270018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248406 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.646 local terms energy: -122.249981 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -462.391089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.391089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.601644 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -121.112 Base-Backbone interact. energy: 1.037 local terms energy: -126.846291 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 4.211 (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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -415.001227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.001227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.385016 (E_RNA) where: Base-Base interactions energy: -309.013 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.382 local terms energy: -116.990359 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 12.384 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -583.780823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963402 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.001 local terms energy: -164.994844 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.085 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -574.935732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226376 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.012 local terms energy: -160.782790 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613632 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.862181 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -560.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966253 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.360 local terms energy: -151.273757 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -547.536574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381772 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.004 local terms energy: -155.782184 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -507.343462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.343462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160638 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.389 local terms energy: -141.640376 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -37.794 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: 69 Temperature: 1.200000 Total energy: -480.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924983 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.259 local terms energy: -132.295556 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.471 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -476.787950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.787950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.840095 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -130.408 Base-Backbone interact. energy: 0.311 local terms energy: -128.540669 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.463 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -441.703271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.703271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.160422 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -116.107 Base-Backbone interact. energy: -0.008 local terms energy: -135.491888 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -36.380 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -425.449690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.449690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.856317 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -115.381 Base-Backbone interact. energy: -2.284 local terms energy: -126.499302 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -578.319927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905636 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.692522 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -576.244778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579480 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.000 local terms energy: -157.686401 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -50.229 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -568.934671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864660 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.002 local terms energy: -165.280206 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -570.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.941625 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.011 local terms energy: -156.666011 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -559.652343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909419 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.025 local terms energy: -151.893950 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -52.173 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -507.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324172 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -133.085 Base-Backbone interact. energy: -1.394 local terms energy: -127.474469 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.644 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -485.042345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.042345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.252595 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -132.299 Base-Backbone interact. energy: 0.340 local terms energy: -131.893200 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -35.639 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: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -474.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285831 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -127.794 Base-Backbone interact. energy: -1.041 local terms energy: -107.197071 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -440.770305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.036260 (E_RNA) where: Base-Base interactions energy: -339.829 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.627 local terms energy: -109.580144 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -419.816635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.816635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.626252 (E_RNA) where: Base-Base interactions energy: -318.871 where: short stacking energy: -109.885 Base-Backbone interact. energy: -1.029 local terms energy: -104.726548 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 4.810 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -578.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720475 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.158254 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -581.641106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328882 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.002 local terms energy: -167.386026 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.137 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -564.352316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866891 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.003 local terms energy: -157.535424 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -551.345320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666961 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.042 local terms energy: -149.093760 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -550.466003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670870 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.001 local terms energy: -149.690801 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -503.219707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.219707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600799 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.031 local terms energy: -138.944929 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -486.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232284 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.728 local terms energy: -120.440592 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 3.718 (S_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: 71 Temperature: 1.250000 Total energy: -445.831590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604543 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -126.437 Base-Backbone interact. energy: -1.630 local terms energy: -126.702256 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -458.603115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.603115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.124910 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.541 local terms energy: -128.495422 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 5.522 (S_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: 71 Temperature: 1.350000 Total energy: -421.396738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.396738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.878778 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.107 local terms energy: -115.271958 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 5.482 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -580.606659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053591 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.003 local terms energy: -167.335038 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.945 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -576.112394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179369 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.016 local terms energy: -154.501496 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -572.371849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986607 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.002 local terms energy: -159.491935 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.926 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -566.083898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659698 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.244046 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -552.605578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893380 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.291 local terms energy: -152.911821 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -512.827750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.827750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.756359 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.178 local terms energy: -160.350606 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 5.929 (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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -476.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077260 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.328 local terms energy: -116.365459 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103437 (E_RNA) where: Base-Base interactions energy: -358.920 where: short stacking energy: -131.313 Base-Backbone interact. energy: 1.158 local terms energy: -138.341629 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -458.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.950193 (E_RNA) where: Base-Base interactions energy: -344.070 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.028 local terms energy: -121.852541 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 7.614 (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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -463.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685590 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.866 local terms energy: -108.752110 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -37.902 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -584.370994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749801 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.849650 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.063 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -572.795125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939848 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.001 local terms energy: -159.489844 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -568.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983266 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.613 local terms energy: -160.359168 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -51.889 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: 73 Temperature: 1.050000 Total energy: -562.683994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168262 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -157.337 Base-Backbone interact. energy: 0.206 local terms energy: -155.867445 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -559.184932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927263 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.578 local terms energy: -157.227491 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -480.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860972 (E_RNA) where: Base-Base interactions energy: -350.219 where: short stacking energy: -129.149 Base-Backbone interact. energy: 0.884 local terms energy: -135.525507 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -481.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041318 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -125.195 Base-Backbone interact. energy: 1.849 local terms energy: -136.604954 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -539.047642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029272 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.023 local terms energy: -141.713248 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.550 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -473.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744949 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.025 local terms energy: -132.120746 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -40.053 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -432.486356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.018621 (E_RNA) where: Base-Base interactions energy: -331.738 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.873 local terms energy: -111.407574 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -577.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977007 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.947354 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -592.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953891 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.000 local terms energy: -167.651678 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -562.631209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328558 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.022 local terms energy: -154.948696 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.753 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -556.423664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126012 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.004 local terms energy: -155.002329 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.725 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -553.573347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475709 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.024 local terms energy: -158.886372 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -481.031980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.031980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495322 (E_RNA) where: Base-Base interactions energy: -346.685 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.869 local terms energy: -138.940902 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -544.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880749 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.001 local terms energy: -140.763572 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -478.442645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095653 (E_RNA) where: Base-Base interactions energy: -342.212 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.137 local terms energy: -140.746273 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -448.362261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.794306 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.869 local terms energy: -127.575985 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 12.432 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -474.275033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498236 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.730 local terms energy: -110.346593 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -578.054101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730809 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.060579 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -576.439524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705021 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.000 local terms energy: -164.353494 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -563.756021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319815 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.014 local terms energy: -155.535952 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -563.187014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878186 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.580 local terms energy: -157.310428 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.062 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -557.337196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886166 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.294901 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -48.784 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -551.430912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650950 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.002 local terms energy: -146.576768 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -49.305 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -476.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138668 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.962 local terms energy: -134.498664 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 5.741 (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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -475.941719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.941719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592948 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -125.508 Base-Backbone interact. energy: 2.190 local terms energy: -126.573601 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -38.393 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -458.226727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030866 (E_RNA) where: Base-Base interactions energy: -344.645 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.014 local terms energy: -116.372226 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -493.431513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257210 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -135.332 Base-Backbone interact. energy: 2.339 local terms energy: -133.882682 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -584.434436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762742 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.002 local terms energy: -171.488634 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -580.972387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177685 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.001 local terms energy: -166.628830 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -565.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954542 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.000 local terms energy: -152.709184 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.300515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616192 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.631656 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -556.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211236 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.007 local terms energy: -154.310956 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -550.720879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.878292 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.001 local terms energy: -144.194733 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.849 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -479.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.207275 (E_RNA) where: Base-Base interactions energy: -357.419 where: short stacking energy: -132.082 Base-Backbone interact. energy: -1.100 local terms energy: -124.688566 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -485.639547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.531735 (E_RNA) where: Base-Base interactions energy: -357.392 where: short stacking energy: -127.930 Base-Backbone interact. energy: 1.699 local terms energy: -130.838588 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -481.691596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834947 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.364 local terms energy: -122.380383 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -466.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.597485 (E_RNA) where: Base-Base interactions energy: -333.551 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.393 local terms energy: -137.653577 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -585.760810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.845597 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.776641 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -567.962147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442476 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.020 local terms energy: -158.799227 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -569.264790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372383 (E_RNA) where: Base-Base interactions energy: -415.095 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.041 local terms energy: -154.236296 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -559.289568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500215 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.019 local terms energy: -155.471175 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -550.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.244632 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.920281 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.603 (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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -533.693928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.693928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148854 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.009 local terms energy: -131.591029 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -46.763 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -478.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.789769 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.582 local terms energy: -140.622508 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -37.411 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -495.073064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958320 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.664 local terms energy: -139.755133 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.822 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -469.564602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.856666 (E_RNA) where: Base-Base interactions energy: -337.883 where: short stacking energy: -120.316 Base-Backbone interact. energy: 0.503 local terms energy: -136.477083 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -486.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.994569 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.531 local terms energy: -124.220922 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -44.100 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -582.853387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037018 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.011 local terms energy: -163.574650 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.881 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -573.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337227 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.001 local terms energy: -157.162503 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -562.883013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351157 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.348630 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -555.701778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895169 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.001 local terms energy: -159.412905 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -553.944841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130169 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.000 local terms energy: -147.116310 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -556.196296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455385 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.006 local terms energy: -148.500604 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -491.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.406164 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.483 local terms energy: -129.979712 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.146467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.141828 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -135.488 Base-Backbone interact. energy: 1.527 local terms energy: -116.623848 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -522.258343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272819 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.039 local terms energy: -146.285331 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -470.707857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.707857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641152 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -123.430 Base-Backbone interact. energy: 0.236 local terms energy: -119.959729 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -40.325 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508281 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.002 local terms energy: -162.694783 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -571.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492160 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.002 local terms energy: -157.477012 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -562.802697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048120 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.003 local terms energy: -153.453246 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -51.059 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -556.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266508 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.000 local terms energy: -156.388267 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.551 (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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -554.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179269 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.004 local terms energy: -145.623190 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -553.497824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911020 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.035637 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -52.556 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -479.842497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.842497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.409608 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.724 local terms energy: -128.494194 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -537.765471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.765471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551592 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.042 local terms energy: -147.717134 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -475.074382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.074382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.560823 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -126.536 Base-Backbone interact. energy: 3.732 local terms energy: -132.392931 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -464.963692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.963692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.702681 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -115.043 Base-Backbone interact. energy: 0.561 local terms energy: -135.475495 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -574.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832023 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.001 local terms energy: -162.869556 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -564.607314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004145 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.157 local terms energy: -148.117919 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -45.364 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -566.399821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451108 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.000 local terms energy: -157.601907 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685854 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.157 local terms energy: -154.877225 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.649 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: 80 Temperature: 1.100000 Total energy: -546.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213891 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.284 local terms energy: -138.418002 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -554.188955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548545 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.002 local terms energy: -153.833002 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -553.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616641 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.008 local terms energy: -150.245108 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -477.816233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.816233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679236 (E_RNA) where: Base-Base interactions energy: -354.024 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.238 local terms energy: -126.417418 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -42.212 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -461.785289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.646534 (E_RNA) where: Base-Base interactions energy: -341.545 where: short stacking energy: -119.491 Base-Backbone interact. energy: -1.343 local terms energy: -120.758286 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.861 (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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -478.120388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.120388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426587 (E_RNA) where: Base-Base interactions energy: -361.952 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.048 local terms energy: -118.426260 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -569.909199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.613335 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.000 local terms energy: -162.926544 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -579.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245005 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.004 local terms energy: -162.045339 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -568.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138461 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.011 local terms energy: -159.898149 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.738 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -552.420880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.719293 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.002 local terms energy: -151.926079 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -546.808825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.026261 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.002 local terms energy: -151.512170 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -548.890385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372848 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.000 local terms energy: -145.253968 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -542.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289615 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.240 local terms energy: -136.508075 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.746 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -487.558428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039104 (E_RNA) where: Base-Base interactions energy: -357.392 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.428 local terms energy: -133.074902 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -441.076409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.076409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.299617 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.558 local terms energy: -113.595487 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -429.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.161280 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.043 local terms energy: -106.124919 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -575.184992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640984 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.026945 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.474 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -581.026782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300888 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.001 local terms energy: -158.602283 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -558.976194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305684 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.003 local terms energy: -154.149295 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -47.519 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: 82 Temperature: 1.050000 Total energy: -563.047177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238223 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.003 local terms energy: -152.832388 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -562.854604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587692 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.007 local terms energy: -157.830344 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.989 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167506 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.882 local terms energy: -151.303247 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -543.020977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294132 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.001 local terms energy: -151.050396 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.597 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.738766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244331 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -128.057 Base-Backbone interact. energy: 2.067 local terms energy: -128.935790 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -36.807 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -459.160407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843127 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.004 local terms energy: -127.511198 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -440.051336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.051336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.796842 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.697 local terms energy: -95.188754 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -7.200 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -578.181614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358773 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.006593 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -574.337328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433876 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.042 local terms energy: -149.284160 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -558.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843920 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.124 local terms energy: -150.587526 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.717 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -563.557201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033058 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.007 local terms energy: -151.574846 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -559.957898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239044 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.242 local terms energy: -159.187872 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -551.354838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097192 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.244 local terms energy: -157.683093 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.179 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -539.682286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.682286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979029 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.010 local terms energy: -157.831694 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -455.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.549245 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.063 local terms energy: -126.096927 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -463.521132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.597330 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.030 local terms energy: -117.138426 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.577 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -441.039128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.039128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.045969 (E_RNA) where: Base-Base interactions energy: -315.661 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.490 local terms energy: -130.141981 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -582.642354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831344 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.001 local terms energy: -163.629415 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -576.894648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277431 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.000 local terms energy: -158.529893 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -563.715801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993252 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.001 local terms energy: -155.504995 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.338 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -566.485222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548269 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.787 local terms energy: -158.770618 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -541.551796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.551796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768844 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.784 local terms energy: -134.973594 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -545.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366408 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.110 local terms energy: -156.607896 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -536.220203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782254 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.001 local terms energy: -147.100701 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.796 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -467.126777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.126777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.264916 (E_RNA) where: Base-Base interactions energy: -340.142 where: short stacking energy: -122.223 Base-Backbone interact. energy: 0.009 local terms energy: -129.131990 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.138 (S_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: 84 Temperature: 1.300000 Total energy: -452.579958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030234 (E_RNA) where: Base-Base interactions energy: -335.391 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.998 local terms energy: -123.702664 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -376.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.437775 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.563 local terms energy: -99.707712 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -581.176304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315341 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.283 local terms energy: -167.442344 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345032 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.321 local terms energy: -156.522250 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -568.047448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252590 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.016 local terms energy: -156.398780 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515970 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.002 local terms energy: -151.367684 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -550.240943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511928 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.003 local terms energy: -147.749453 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.773 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -560.364113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740539 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.591 local terms energy: -151.802744 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.042 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.285448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070600 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.182 local terms energy: -135.404800 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -478.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347169 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -127.541 Base-Backbone interact. energy: -1.223 local terms energy: -133.892417 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 5.887 (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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -470.773400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.809679 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.053 local terms energy: -130.340859 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -443.497924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.101582 (E_RNA) where: Base-Base interactions energy: -327.420 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.262 local terms energy: -119.419145 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 3.604 (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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -572.273500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474726 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.488590 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -580.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053449 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -163.598603 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.522 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -564.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143050 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.010 local terms energy: -158.630420 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.939 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -563.500822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370363 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.029 local terms energy: -158.046085 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -561.314966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483179 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.002 local terms energy: -150.900774 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -550.942606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210290 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.001 local terms energy: -150.175128 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.852010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595943 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.017 local terms energy: -143.505709 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -48.540 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -462.974033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.803545 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -122.540 Base-Backbone interact. energy: 1.290 local terms energy: -118.900866 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -475.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685719 (E_RNA) where: Base-Base interactions energy: -351.544 where: short stacking energy: -134.988 Base-Backbone interact. energy: 0.134 local terms energy: -126.275191 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.910 (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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -429.752699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.664237 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -109.729 Base-Backbone interact. energy: 0.804 local terms energy: -113.515318 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -580.491440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756997 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.002 local terms energy: -165.384483 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -575.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003544 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.640124 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.594 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -574.812314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684341 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.834748 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.071 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -560.195147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368998 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.051 local terms energy: -153.971247 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -548.168586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432846 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.023 local terms energy: -150.918603 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.612 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -541.383385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.383385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714361 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.042 local terms energy: -153.309847 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.668871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.668871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930717 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.012 local terms energy: -133.394181 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -469.472876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294907 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -121.670 Base-Backbone interact. energy: 1.381 local terms energy: -120.393978 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -36.078 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -457.815016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907494 (E_RNA) where: Base-Base interactions energy: -335.262 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.960 local terms energy: -126.685074 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -423.119490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.119490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.129460 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.311 local terms energy: -121.604588 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 10.010 (S_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: 88 Temperature: 0.900000 Total energy: -580.308986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885665 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -164.347751 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.723 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -568.770645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859502 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.281 local terms energy: -158.656885 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -568.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026309 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.157 local terms energy: -155.624618 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.730 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -562.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667271 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.042 local terms energy: -149.951876 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -557.156050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356313 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.001 local terms energy: -147.075261 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.551 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: -547.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945633 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.003 local terms energy: -147.153668 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -514.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.610167 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.576 local terms energy: -138.601204 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -470.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.855115 (E_RNA) where: Base-Base interactions energy: -339.375 where: short stacking energy: -126.400 Base-Backbone interact. energy: 2.082 local terms energy: -137.562442 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 4.017 (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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -435.751333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.751333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.542980 (E_RNA) where: Base-Base interactions energy: -324.687 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.360 local terms energy: -116.496408 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 5.792 (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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -428.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829725 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -121.132 Base-Backbone interact. energy: -1.041 local terms energy: -105.830535 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -583.332127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620555 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.076730 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.586 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -577.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191117 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.002 local terms energy: -162.563932 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -568.686353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847463 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.450035 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -553.146799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.146799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830582 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.007 local terms energy: -154.617991 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -539.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895791 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.162 local terms energy: -148.913938 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -523.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.464393 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.012 local terms energy: -123.000074 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -534.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956406 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.001 local terms energy: -145.101057 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -480.096488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.870878 (E_RNA) where: Base-Base interactions energy: -351.242 where: short stacking energy: -130.729 Base-Backbone interact. energy: 3.033 local terms energy: -136.661789 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.616 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -443.909559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.909559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.777858 (E_RNA) where: Base-Base interactions energy: -341.850 where: short stacking energy: -121.615 Base-Backbone interact. energy: 2.856 local terms energy: -108.784298 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -435.778755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.778755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685741 (E_RNA) where: Base-Base interactions energy: -327.029 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.961 local terms energy: -118.698078 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -589.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638070 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.005 local terms energy: -169.733319 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -51.896 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -577.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457630 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.443 local terms energy: -165.386521 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -562.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434386 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.488 local terms energy: -154.786425 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -556.735328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223353 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.158 local terms energy: -151.510274 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.079146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.395139 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.006 local terms energy: -138.364246 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -529.711612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214920 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.003 local terms energy: -144.707488 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -547.480122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433284 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.042 local terms energy: -152.144976 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -478.186731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048744 (E_RNA) where: Base-Base interactions energy: -345.508 where: short stacking energy: -124.467 Base-Backbone interact. energy: -0.824 local terms energy: -133.716719 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -467.454213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.904033 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.996 local terms energy: -134.772283 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -456.402209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.402209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795897 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -123.794 Base-Backbone interact. energy: 0.853 local terms energy: -114.519752 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 3.394 (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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -587.351775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448128 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.280 local terms energy: -165.043934 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -565.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538143 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.002 local terms energy: -152.515991 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -551.657016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363035 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.006 local terms energy: -149.515840 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.332 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: 91 Temperature: 1.050000 Total energy: -553.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059848 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.003 local terms energy: -153.843956 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.060 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -543.541974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195429 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.083 local terms energy: -152.227868 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -551.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237435 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.003 local terms energy: -158.504512 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.589 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -516.444580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.896244 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.001 local terms energy: -142.824317 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -474.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076071 (E_RNA) where: Base-Base interactions energy: -344.354 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.809 local terms energy: -141.210834 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -472.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.553709 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -137.078 Base-Backbone interact. energy: -1.108 local terms energy: -123.551284 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -432.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.858343 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.736 local terms energy: -106.409023 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -578.678766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943311 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.043 local terms energy: -161.365960 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -567.015472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181623 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.003 local terms energy: -151.923902 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.867790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548375 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.010 local terms energy: -156.429633 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786887 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.002 local terms energy: -163.925547 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.838 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -553.669183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757698 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.003 local terms energy: -155.366765 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.836816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.836816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684642 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.005 local terms energy: -150.307567 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.628 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -516.934701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.934701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167547 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.005 local terms energy: -134.875216 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -467.700312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.700312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237048 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.459 local terms energy: -126.756016 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -452.488426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.699560 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.283 local terms energy: -122.242736 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -462.385296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.385296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667434 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.262 local terms energy: -125.572131 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -586.879144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990003 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.009 local terms energy: -168.289675 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.928 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -576.647364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862635 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.000 local terms energy: -168.582391 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.149 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -554.944224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325284 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.001 local terms energy: -146.623471 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -569.070154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321773 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.001 local terms energy: -154.652546 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -543.266123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922079 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.002 local terms energy: -144.686864 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -522.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.002851 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.002 local terms energy: -124.590278 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.331 (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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -541.626932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785812 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.080 local terms energy: -146.838845 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -480.770831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766680 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.774 local terms energy: -137.949182 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.996 (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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -451.807526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.807526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713070 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -125.433 Base-Backbone interact. energy: 0.680 local terms energy: -106.050633 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -35.700 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -436.354626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.354626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.826110 (E_RNA) where: Base-Base interactions energy: -326.517 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.102 local terms energy: -117.207095 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -585.580492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752271 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.393336 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.282 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -579.319890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733325 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.000 local terms energy: -164.651831 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.569 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -564.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812083 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.000 local terms energy: -163.753830 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.165 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.950493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226386 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.003 local terms energy: -147.757208 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.240897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045247 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.005 local terms energy: -138.230085 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -533.260551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216788 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.005 local terms energy: -138.405042 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -50.211 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -532.177173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.177173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.551199 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.397302 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.423 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -472.547167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.596126 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -125.901 Base-Backbone interact. energy: -1.282 local terms energy: -120.809852 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 5.049 (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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -459.496689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397157 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -134.188 Base-Backbone interact. energy: 0.179 local terms energy: -125.715901 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -427.293686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821105 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.106 local terms energy: -96.510080 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -577.959808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426386 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.002 local terms energy: -154.506007 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -578.616355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031345 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.001 local terms energy: -174.919282 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.674 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -569.599873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976325 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.000 local terms energy: -157.162524 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.635 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -562.947993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435460 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.003 local terms energy: -152.895541 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -535.936613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480596 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.218 local terms energy: -148.151989 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.304 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -546.154124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625960 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.000 local terms energy: -150.590408 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -542.181413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223606 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.239 local terms energy: -143.693582 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.503 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -466.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831730 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -121.015 Base-Backbone interact. energy: 2.401 local terms energy: -123.366724 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -36.522 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -478.772689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.637328 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.577 local terms energy: -120.435525 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.865 (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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -414.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110478 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -100.925 Base-Backbone interact. energy: 1.523 local terms energy: -116.560919 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -581.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271555 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.157 local terms energy: -168.627427 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.373687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990996 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.537796 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.091 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -566.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825488 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.006 local terms energy: -161.823453 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -555.366841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759464 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.576 local terms energy: -148.351048 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -546.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548247 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.083 local terms energy: -146.414559 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -543.112454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467619 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.002 local terms energy: -146.772924 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -506.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570504 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.641 local terms energy: -149.882430 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 3.210 (S_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: 96 Temperature: 1.250000 Total energy: -520.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736590 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.001 local terms energy: -137.629552 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -46.789 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -447.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.464194 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.868 local terms energy: -120.084697 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 2.137 (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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -405.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235881 (E_RNA) where: Base-Base interactions energy: -303.679 where: short stacking energy: -110.048 Base-Backbone interact. energy: 0.067 local terms energy: -107.623408 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 5.915 (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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -589.752025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857300 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.001 local terms energy: -165.634273 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.281 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -571.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908732 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.001 local terms energy: -165.585034 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -558.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747443 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.096954 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -556.079980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235484 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.002 local terms energy: -147.648721 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -561.072614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541205 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.239 local terms energy: -163.356972 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -550.392663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764020 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.000 local terms energy: -152.398841 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.179 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -501.354430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.354430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969408 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -140.818 Base-Backbone interact. energy: 3.233 local terms energy: -132.421883 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 5.615 (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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -519.821593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307568 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.174 local terms energy: -142.055937 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -455.474348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.474348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854889 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.457 local terms energy: -114.795466 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -413.658298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.658298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.697301 (E_RNA) where: Base-Base interactions energy: -300.809 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.012 local terms energy: -119.876732 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -31.821 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: 98 Temperature: 0.900000 Total energy: -577.065113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216679 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.086 local terms energy: -162.800088 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.342 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -577.913475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066464 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.527975 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -559.526811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586296 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.005 local terms energy: -156.974863 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -567.930192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255279 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.279 local terms energy: -161.419608 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -556.834615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342536 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -153.231 Base-Backbone interact. energy: 0.938 local terms energy: -161.618985 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -524.807130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.807130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492433 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.021 local terms energy: -138.033951 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -46.780 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -536.767673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679496 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.008 local terms energy: -149.390244 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -480.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.752801 (E_RNA) where: Base-Base interactions energy: -354.698 where: short stacking energy: -132.483 Base-Backbone interact. energy: 0.227 local terms energy: -129.282464 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -457.884859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.884859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652433 (E_RNA) where: Base-Base interactions energy: -335.890 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.675 local terms energy: -126.621819 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -428.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.677339 (E_RNA) where: Base-Base interactions energy: -314.987 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.797 local terms energy: -117.892499 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. 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: -572.791816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973835 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.000 local terms energy: -155.304213 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.128 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -577.539622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721685 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.001 local terms energy: -163.597513 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -564.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828309 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.416 local terms energy: -158.107179 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.941 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -563.343645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973274 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.221 local terms energy: -158.829461 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -564.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755696 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.587 local terms energy: -158.881632 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -546.907562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513957 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.010 local terms energy: -149.120543 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -508.657784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276566 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.027 local terms energy: -131.848968 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -492.611933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.488712 (E_RNA) where: Base-Base interactions energy: -357.656 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.417 local terms energy: -136.415728 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.955 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -465.355293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.355293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767096 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.536 local terms energy: -121.235869 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -407.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784258 (E_RNA) where: Base-Base interactions energy: -296.701 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.197 local terms energy: -117.885975 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -571.822593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113102 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.001 local terms energy: -159.560552 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -573.445015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526559 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.003 local terms energy: -159.501223 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -566.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148666 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.003 local terms energy: -165.618795 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -564.656842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794447 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.170 local terms energy: -154.944254 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -571.874863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250663 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.001 local terms energy: -170.213857 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.299 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -550.779089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042605 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -150.116 Base-Backbone interact. energy: 0.304 local terms energy: -150.595745 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -482.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729425 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.657 local terms energy: -128.447157 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 2.606 (S_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: 100 Temperature: 1.250000 Total energy: -512.428647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548610 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -134.860 Base-Backbone interact. energy: 0.040 local terms energy: -140.454984 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -46.983 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -453.965562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857485 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.291 local terms energy: -125.972094 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -399.277270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.277270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437630 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.337 local terms energy: -101.657510 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -581.846319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022347 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.886881 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.313 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -579.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671185 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.283 local terms energy: -162.234684 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.891813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035421 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.706733 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -564.870002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079993 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.734746 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -551.933922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600932 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.006 local terms energy: -149.173964 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -48.861 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -544.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.484899 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.222 local terms energy: -151.326701 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.573 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -482.354261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309548 (E_RNA) where: Base-Base interactions energy: -357.905 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.110 local terms energy: -125.294576 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -526.553483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.217925 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.289 local terms energy: -141.912975 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -482.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573577 (E_RNA) where: Base-Base interactions energy: -358.845 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.460 local terms energy: -125.267745 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -412.671465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.671465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.794023 (E_RNA) where: Base-Base interactions energy: -303.903 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.761 local terms energy: -116.130158 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -577.705851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042980 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.000 local terms energy: -160.642279 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -579.809220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019265 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.005 local terms energy: -166.667899 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.799 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -560.606496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936986 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.156 local terms energy: -156.217311 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.291 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -558.683983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527823 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.006 local terms energy: -159.280118 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.956 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: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -554.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785788 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.001 local terms energy: -147.574221 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -548.260132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402480 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.127 local terms energy: -151.876458 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -531.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791691 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.002 local terms energy: -127.182939 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -478.716774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.716774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411111 (E_RNA) where: Base-Base interactions energy: -348.763 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.371 local terms energy: -133.276316 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 3.694 (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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -425.325137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.325137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.838032 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.157 local terms energy: -115.280281 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -450.550880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.348084 (E_RNA) where: Base-Base interactions energy: -340.780 where: short stacking energy: -126.936 Base-Backbone interact. energy: -1.356 local terms energy: -111.211388 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -575.470968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989002 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.000 local terms energy: -159.558948 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -575.576602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804002 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.002 local terms energy: -156.916445 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -568.641161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942049 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.001 local terms energy: -157.041451 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.927 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -559.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106509 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.005 local terms energy: -160.052399 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -561.140823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315006 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.005 local terms energy: -161.342966 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -550.670725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209254 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.000 local terms energy: -149.106273 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -537.850397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310431 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.044 local terms energy: -136.636067 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -488.714646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.714646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033904 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.093 local terms energy: -120.969844 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -434.853800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542678 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.226 local terms energy: -122.046883 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 9.689 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -460.052177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.052177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100021 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.844 local terms energy: -123.530990 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -40.639 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -581.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657525 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.003 local terms energy: -166.764249 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.694 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -584.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214188 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.006 local terms energy: -163.477048 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -559.235303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470578 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.043 local terms energy: -160.932572 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859852 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.009 local terms energy: -152.788285 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -551.060645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711211 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.281 local terms energy: -154.240530 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.629 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -553.575564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124734 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.004 local terms energy: -156.115369 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -528.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444649 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.009 local terms energy: -143.207488 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.377 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -492.467945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403370 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -138.742 Base-Backbone interact. energy: 0.346 local terms energy: -127.139535 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -42.015 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -440.074160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.074160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.801753 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -115.389 Base-Backbone interact. energy: -1.135 local terms energy: -132.660063 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 7.728 (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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -450.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202666 (E_RNA) where: Base-Base interactions energy: -333.672 where: short stacking energy: -122.619 Base-Backbone interact. energy: 2.424 local terms energy: -127.954539 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -580.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309548 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -160.887 Base-Backbone interact. energy: 0.545 local terms energy: -172.388689 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -53.101 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -575.105018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381559 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.840750 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.240 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -558.757165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122366 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.003 local terms energy: -160.880601 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.175294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710807 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.009 local terms energy: -160.346659 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -559.797884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186543 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.007 local terms energy: -148.612096 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -548.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220468 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.043 local terms energy: -151.430568 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -536.563972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.471007 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.003 local terms energy: -143.596886 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -439.294781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.294781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.630048 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.544 local terms energy: -137.522277 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -471.490697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.639519 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -127.914 Base-Backbone interact. energy: 1.059 local terms energy: -115.261049 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -457.749036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.749036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830673 (E_RNA) where: Base-Base interactions energy: -345.414 where: short stacking energy: -126.007 Base-Backbone interact. energy: 1.073 local terms energy: -121.489517 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -580.360655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853275 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -170.398082 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -571.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168589 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.123 local terms energy: -155.590630 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -571.215985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549574 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.042 local terms energy: -162.707879 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -562.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.300970 (E_RNA) where: Base-Base interactions energy: -406.662 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.001 local terms energy: -156.028156 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -553.251083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896161 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.000 local terms energy: -161.721276 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.650 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -545.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574970 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.008 local terms energy: -148.989062 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -551.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107384 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.002 local terms energy: -150.909987 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -480.060169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.060169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149620 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -140.141 Base-Backbone interact. energy: 1.975 local terms energy: -130.643100 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -472.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.786647 (E_RNA) where: Base-Base interactions energy: -358.132 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.256 local terms energy: -115.399585 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -445.610463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.610463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442851 (E_RNA) where: Base-Base interactions energy: -319.463 where: short stacking energy: -126.405 Base-Backbone interact. energy: 0.069 local terms energy: -134.049200 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -580.385808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492633 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.006 local terms energy: -169.234621 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -568.444550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722258 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.072548 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.935 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -574.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268602 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.001 local terms energy: -161.830454 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -559.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022644 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.157 local terms energy: -161.568278 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -549.133559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787491 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.005 local terms energy: -157.383123 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -540.689759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.689759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235967 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -152.427 Base-Backbone interact. energy: 0.147 local terms energy: -147.440680 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.400 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: 107 Temperature: 1.200000 Total energy: -542.400757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003129 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.005 local terms energy: -143.991671 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -523.265270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642274 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.282 local terms energy: -140.481842 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.469 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -472.219937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.219937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916695 (E_RNA) where: Base-Base interactions energy: -356.664 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.429 local terms energy: -117.383941 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -468.635628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261514 (E_RNA) where: Base-Base interactions energy: -349.724 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.332 local terms energy: -124.205501 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -43.802 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -584.191101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768329 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.000 local terms energy: -172.552670 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.664 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: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -561.567182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884348 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.704051 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -562.692145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126640 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.001 local terms energy: -151.205096 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -562.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278017 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.441 local terms energy: -159.682860 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.774084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895608 (E_RNA) where: Base-Base interactions energy: -395.346 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.003 local terms energy: -148.546836 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -551.321028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603350 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.291 local terms energy: -149.315457 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -539.225595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.473841 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.701 local terms energy: -151.582901 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.950 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -527.673979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400509 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.002 local terms energy: -139.970961 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.042 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -520.504244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576352 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.005 local terms energy: -148.124316 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -460.673460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014899 (E_RNA) where: Base-Base interactions energy: -342.944 where: short stacking energy: -123.744 Base-Backbone interact. energy: 0.675 local terms energy: -126.940106 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -579.553984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794659 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.001 local terms energy: -164.044340 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.187 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -574.510562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804998 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.009 local terms energy: -157.402889 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -560.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147696 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.796832 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -565.278282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863265 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.006 local terms energy: -160.750572 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.093 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -555.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439889 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.038 local terms energy: -159.226093 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.223 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -555.555216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878248 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.164 local terms energy: -158.266550 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -540.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659529 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.004 local terms energy: -149.942841 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -533.676583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.676583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839405 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.004 local terms energy: -144.002678 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -523.670415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433633 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.001 local terms energy: -145.388504 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.641 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -481.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365229 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.762 local terms energy: -139.682791 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 2.316 (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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -583.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387698 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.166 local terms energy: -165.229349 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -577.232636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388032 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.818 local terms energy: -163.492605 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -564.130523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242743 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.001 local terms energy: -150.831790 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -556.470616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040998 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.127 local terms energy: -158.179105 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.570 (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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -552.456953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793551 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -151.304696 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -545.513084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080805 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.002 local terms energy: -156.620715 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.508869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915684 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.008 local terms energy: -148.577652 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.278 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -517.021386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649609 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.018 local terms energy: -143.467525 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -523.814693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.814693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773948 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.127 local terms energy: -141.506829 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -471.706945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.706945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.249254 (E_RNA) where: Base-Base interactions energy: -340.012 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.459 local terms energy: -132.778528 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -582.817883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689959 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.000 local terms energy: -163.885480 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.076 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -574.469522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129609 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.006 local terms energy: -167.277298 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -565.587500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780109 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.009 local terms energy: -149.832261 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -558.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109066 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -160.763 Base-Backbone interact. energy: 0.051 local terms energy: -146.287555 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -558.286680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966719 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -153.912 Base-Backbone interact. energy: 0.025 local terms energy: -162.261613 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -531.044005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872766 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.003 local terms energy: -155.222979 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -534.526605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945898 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.005 local terms energy: -149.346839 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -520.832089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774743 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.001 local terms energy: -142.436713 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -516.559039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.559039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029858 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.011 local terms energy: -132.298381 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -48.177 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -479.885065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686758 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.103 local terms energy: -112.426393 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -588.303023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.497964 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.042 local terms energy: -166.414583 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -570.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128197 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -156.973692 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -568.070806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135963 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.005 local terms energy: -152.789689 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.114 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -558.708438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999511 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.489665 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -565.663598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852567 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.004 local terms energy: -162.062907 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -518.326332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.326332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775866 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.008 local terms energy: -149.647746 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -530.383752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001976 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.001 local terms energy: -131.717172 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -529.904070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443742 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.005 local terms energy: -136.149679 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -480.089252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038426 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.684 local terms energy: -131.448430 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -520.356545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256019 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.316 local terms energy: -138.865251 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -580.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210653 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.001 local terms energy: -163.844100 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.564 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: 113 Temperature: 0.950000 Total energy: -571.298100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497003 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.052546 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.654 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: 113 Temperature: 1.000000 Total energy: -563.359200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584622 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.157 local terms energy: -148.909406 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -562.710661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914555 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -153.891593 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -543.825984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649566 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.002 local terms energy: -139.991722 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.395 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -547.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666413 (E_RNA) where: Base-Base interactions energy: -395.456 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.212 local terms energy: -151.998462 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.228 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -516.539040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125580 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.020 local terms energy: -135.283792 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -512.288850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.582665 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -138.347 Base-Backbone interact. energy: -0.295 local terms energy: -136.854495 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -515.850263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187350 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.035 local terms energy: -140.984475 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -517.205822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.903052 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.002 local terms energy: -142.275721 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.277 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -576.339541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529253 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.002 local terms energy: -163.348899 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -570.560006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302916 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.809717 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -562.263971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685376 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.001 local terms energy: -163.957263 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -560.519964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078029 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.017 local terms energy: -146.816111 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.804 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -559.998642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956255 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.286323 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.584 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -540.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120455 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.044 local terms energy: -148.977238 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -521.157700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156326 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.520 local terms energy: -136.650180 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.871 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195107 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.723 local terms energy: -131.615341 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -513.825535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.825535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837130 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -142.944 Base-Backbone interact. energy: 0.945 local terms energy: -144.376883 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -529.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855332 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.247 local terms energy: -137.535527 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -50.970 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: 115 Temperature: 0.900000 Total energy: -575.627094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891114 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -158.946538 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -572.652265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109651 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.014 local terms energy: -167.080023 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -573.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399208 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.004 local terms energy: -156.541460 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -549.256850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709778 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.787 local terms energy: -149.845020 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -555.333554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582958 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.697512 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -544.299056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840449 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.003 local terms energy: -147.532970 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -514.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184062 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.048 local terms energy: -143.660712 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -513.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.839223 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.150 local terms energy: -130.356972 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -516.563753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.563753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144867 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.014 local terms energy: -135.470273 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -524.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178700 (E_RNA) where: Base-Base interactions energy: -370.756 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.003 local terms energy: -155.420231 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -576.985721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604443 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.004 local terms energy: -164.881061 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -579.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743969 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.156 local terms energy: -163.318501 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.477 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -562.118839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934138 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.157 local terms energy: -163.409674 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.195 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -547.484989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815861 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.001 local terms energy: -131.379920 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -536.353735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429573 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.006 local terms energy: -153.462558 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.306 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -542.769356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985372 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.001 local terms energy: -145.519405 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -537.196713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684674 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.161 local terms energy: -144.422481 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -514.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714575 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.003 local terms energy: -126.733328 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.397 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -532.381482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285795 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.002 local terms energy: -140.582151 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -518.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512752 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.006 local terms energy: -144.305494 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -574.170428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523166 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.292 local terms energy: -165.711227 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.910 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -572.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612919 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.017 local terms energy: -158.251254 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.698 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -571.552331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230987 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.291 local terms energy: -162.945126 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -553.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641586 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.003 local terms energy: -150.133397 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -531.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915077 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.395 local terms energy: -135.606371 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.342 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -537.934149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431677 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.375 local terms energy: -142.235718 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -47.520 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -537.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363371 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.001 local terms energy: -149.937342 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -528.584901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.584901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.855159 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.042 local terms energy: -131.076598 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.724 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -512.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666754 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.124 local terms energy: -123.206944 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -47.854 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -513.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355534 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.044 local terms energy: -129.906327 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -568.835898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.835898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345918 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.009 local terms energy: -151.926501 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.964 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -568.379035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550481 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.297 local terms energy: -155.860751 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -565.561307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844713 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.004 local terms energy: -159.591245 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -557.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217072 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.160 local terms energy: -153.853507 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -548.124673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555122 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.004 local terms energy: -149.773350 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -546.009171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296478 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.000 local terms energy: -146.075579 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.060404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360163 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.296 local terms energy: -145.456200 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -524.818352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874479 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.486 local terms energy: -151.637505 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.224 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -520.090613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.684264 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.234 local terms energy: -145.531017 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -46.911 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -523.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279175 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.002 local terms energy: -145.417429 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -46.827 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -576.773558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986974 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.576 local terms energy: -155.770858 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -578.483846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647078 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.006 local terms energy: -162.280375 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -559.510988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882632 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.002 local terms energy: -156.234112 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -570.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033861 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.000 local terms energy: -166.470779 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.645108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.645108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467028 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.003 local terms energy: -160.872787 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.775230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.775230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.398776 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.412 local terms energy: -138.840252 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.224 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -524.077548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550340 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -144.098 Base-Backbone interact. energy: 0.275 local terms energy: -139.044303 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -528.110877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.397216 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.307 local terms energy: -135.700583 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -520.551715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.551715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457970 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.002 local terms energy: -138.791862 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -523.539555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848665 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.010 local terms energy: -146.654987 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -49.916 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: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -571.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873485 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.337 local terms energy: -160.403099 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -577.072275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450825 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.357382 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -565.265171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446055 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.244 local terms energy: -156.842704 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.738 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -563.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691357 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.002 local terms energy: -155.098088 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.783 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -552.820442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.927974 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.005 local terms energy: -149.742766 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -540.244364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476228 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.007 local terms energy: -146.549251 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -530.747902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.543313 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.003 local terms energy: -151.645942 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -47.869 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: 120 Temperature: 1.250000 Total energy: -519.123569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526146 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.003 local terms energy: -133.175391 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -516.783925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983657 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.003 local terms energy: -144.852068 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -526.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685192 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.002 local terms energy: -143.306185 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.299 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -578.929880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321914 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.000 local terms energy: -158.589910 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.806 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -579.634734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814315 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -171.777590 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -549.938297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454574 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.015 local terms energy: -145.216119 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -565.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645310 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.000 local terms energy: -152.722439 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -552.200644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754776 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.240 local terms energy: -152.297392 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -544.014810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541926 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.007 local terms energy: -138.655876 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -546.712237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881601 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.741565 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -514.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222544 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.002 local terms energy: -143.977874 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -504.477609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.462890 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.015 local terms energy: -132.296439 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -43.324 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -514.219254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.219254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.800121 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.240 local terms energy: -149.402652 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -582.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886784 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.241904 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -574.290773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790696 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.006 local terms energy: -161.135511 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -569.542275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.542275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901202 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.000 local terms energy: -159.943894 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -556.175163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483865 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -142.526147 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -46.614 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -565.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722417 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.673 local terms energy: -161.489566 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.210 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -536.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371640 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.124 local terms energy: -141.426847 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -529.035149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.035149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974484 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.004 local terms energy: -145.946019 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -49.963 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.416196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279938 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.126 local terms energy: -137.016335 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.009 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -519.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450398 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.015 local terms energy: -139.488664 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.696 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -483.154278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392943 (E_RNA) where: Base-Base interactions energy: -356.935 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.576 local terms energy: -126.882062 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -42.967 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: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -583.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933934 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.577 local terms energy: -175.248628 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.581 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -568.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892562 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.001 local terms energy: -157.025401 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.894644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136963 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.000 local terms energy: -156.341071 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -560.941917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109188 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.377171 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -51.324 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -534.490095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936437 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.007 local terms energy: -143.449254 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.145 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.481550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965477 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.009 local terms energy: -137.590005 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -47.900 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.130897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098942 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.014 local terms energy: -142.381339 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -48.743 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.865377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.505199 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.579 local terms energy: -135.409847 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -45.658 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -521.365813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823334 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.241 local terms energy: -138.863723 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -494.414520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.977154 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.003 local terms energy: -130.563743 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.180 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -585.222786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714859 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.001 local terms energy: -175.812013 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -567.793501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861876 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.012 local terms energy: -157.311450 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -574.057267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670539 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.589 local terms energy: -161.720595 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.699 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -554.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709682 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.006 local terms energy: -151.501349 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -547.167743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868557 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.599 local terms energy: -150.456037 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -538.343316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506228 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.004 local terms energy: -150.496018 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -539.599105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.415827 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.413 local terms energy: -138.907080 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -9.786 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.136 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -524.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529419 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.013 local terms energy: -140.559271 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -46.212 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -527.934785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.366247 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.282 local terms energy: -139.874865 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795983 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.212 local terms energy: -136.784888 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.114 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -582.421168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774006 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.004 local terms energy: -164.672762 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.911 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -575.992623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150947 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.000 local terms energy: -154.369458 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -568.150914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431813 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.002 local terms energy: -160.883461 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -50.465 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -555.525690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036726 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.004 local terms energy: -151.153040 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.379 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -557.166084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326163 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.026 local terms energy: -158.475613 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.745 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -542.507302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.869505 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.011 local terms energy: -146.684974 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.278669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983045 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.001 local terms energy: -133.953693 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -529.304473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489026 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.193147 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -525.171011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785619 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.009 local terms energy: -132.841019 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.285 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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -467.594224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671031 (E_RNA) where: Base-Base interactions energy: -344.347 where: short stacking energy: -122.804 Base-Backbone interact. energy: 2.209 local terms energy: -128.532885 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 3.077 (S_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: 126 Temperature: 0.900000 Total energy: -575.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338544 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.002 local terms energy: -163.222823 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.522 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -575.729215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925159 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.610880 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -566.983340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090054 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.936742 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -565.732496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071987 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.020 local terms energy: -158.505213 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -51.269 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -562.034864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229387 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.001 local terms energy: -152.394128 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.105 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -521.034051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298769 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.012 local terms energy: -139.987708 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 2.265 (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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -515.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667079 (E_RNA) where: Base-Base interactions energy: -380.091 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.023 local terms energy: -136.574318 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -537.713114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.713114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698261 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.001 local terms energy: -149.676404 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -526.823112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241795 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.019 local terms energy: -142.347111 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -467.029314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.029314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.500625 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.100 local terms energy: -114.655485 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -38.442 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -581.884045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371737 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -164.969837 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.213 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -576.990946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683560 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.006 local terms energy: -162.000591 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.489 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023871 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.280 local terms energy: -154.619928 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.471 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.098605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160733 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.098 local terms energy: -157.377148 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.083611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394394 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.616 local terms energy: -145.103617 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.781478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.781478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384156 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.127 local terms energy: -154.519719 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.335 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736290 (E_RNA) where: Base-Base interactions energy: -366.198 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.021 local terms energy: -147.517374 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -45.554 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -528.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.515288 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.002 local terms energy: -147.110335 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.867 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -510.222003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895758 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.392 local terms energy: -143.924501 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.608 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -471.916949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.987882 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.011 local terms energy: -133.137708 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.606 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -582.855675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118372 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.000 local terms energy: -159.943196 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.357 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -571.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787549 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.835967 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -565.260708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350544 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.123 local terms energy: -148.975236 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -564.371718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722750 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.001 local terms energy: -158.450490 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -551.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325287 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.004 local terms energy: -143.878531 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.426 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -529.853020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136521 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.008 local terms energy: -138.496412 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -543.060631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565963 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.003 local terms energy: -146.889660 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -529.225102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.225102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441461 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.019 local terms energy: -137.670332 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -48.227 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -522.013240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.986130 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.005 local terms energy: -150.421293 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -472.466798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.317701 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -126.187 Base-Backbone interact. energy: 0.952 local terms energy: -121.990888 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -581.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605877 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.002 local terms energy: -163.281447 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -571.712060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870265 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.002 local terms energy: -158.324976 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -570.694797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804696 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.009 local terms energy: -158.824930 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -557.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113077 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.003 local terms energy: -151.820073 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -555.533139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794143 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.158 local terms energy: -149.333444 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -543.851830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463774 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.002 local terms energy: -146.000710 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -518.303955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.560303 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -140.960 Base-Backbone interact. energy: 0.045 local terms energy: -138.362499 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -44.377 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -507.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002816 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -139.422 Base-Backbone interact. energy: 0.517 local terms energy: -129.470491 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -512.468769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548272 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.054 local terms energy: -149.599004 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.177 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -482.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.684009 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -134.413 Base-Backbone interact. energy: 0.358 local terms energy: -117.541010 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -581.824207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014443 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.000 local terms energy: -159.876749 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -565.247244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629374 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.123 local terms energy: -155.658485 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -562.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.440687 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.002 local terms energy: -146.957514 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -554.630347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998665 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.003 local terms energy: -155.324640 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -555.840650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184860 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.000 local terms energy: -155.469868 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -552.618832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105670 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.001 local terms energy: -146.337050 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961004 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.005 local terms energy: -133.353277 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -523.938817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.938817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244950 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.016 local terms energy: -138.273528 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -529.374311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.374311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.529481 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.001 local terms energy: -136.357725 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.319 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -474.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.352388 (E_RNA) where: Base-Base interactions energy: -361.784 where: short stacking energy: -128.861 Base-Backbone interact. energy: 0.696 local terms energy: -114.263946 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -584.691916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069508 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.003 local terms energy: -168.965315 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -572.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841405 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.005 local terms energy: -149.887386 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758414 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.008 local terms energy: -159.855735 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -557.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282925 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.003 local terms energy: -150.706152 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -546.914664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.079926 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.009 local terms energy: -152.550860 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -536.615178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319573 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.005 local terms energy: -139.479131 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -537.528981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930264 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.009 local terms energy: -150.889261 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -535.862188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.862188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724233 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.290 local terms energy: -146.157966 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -522.708202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.374056 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.007 local terms energy: -142.258609 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.570 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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -484.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979484 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.398 local terms energy: -134.806287 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -39.130 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -585.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367401 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.002 local terms energy: -170.151730 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -580.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660243 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.576 local terms energy: -160.294983 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -556.306806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669976 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.000 local terms energy: -155.404590 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -564.525126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702373 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.133 local terms energy: -150.240905 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -548.532209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822363 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.028 local terms energy: -147.730730 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.354 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -546.292846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789530 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.003 local terms energy: -150.781141 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -547.979380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876026 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.157 local terms energy: -148.614705 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -519.564504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.564504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.034775 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -141.685 Base-Backbone interact. energy: 0.109 local terms energy: -136.738804 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -47.763 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -495.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296792 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.099 local terms energy: -136.670010 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.232 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -530.267992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225544 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.597 local terms energy: -144.155924 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -49.621 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -590.437601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713601 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.157 local terms energy: -176.440289 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -570.295468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717606 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.002 local terms energy: -157.512870 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.971 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -568.245463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522363 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.002 local terms energy: -165.566636 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.505 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -559.354351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583790 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.003 local terms energy: -154.758700 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -50.684 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: 133 Temperature: 1.100000 Total energy: -553.540189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807867 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.011 local terms energy: -147.564810 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -549.804735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207890 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.015 local terms energy: -148.722183 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -540.333486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491040 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.012 local terms energy: -142.906783 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.389 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.824166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637465 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.055 local terms energy: -140.538705 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -518.002168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.002168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668618 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.223 local terms energy: -143.694491 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -39.692 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -516.859394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716606 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.108 local terms energy: -146.284558 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -587.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768778 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.455 local terms energy: -172.995595 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306266 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.002 local terms energy: -154.881399 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.393 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -563.682627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085934 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.000 local terms energy: -154.308402 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -555.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.218220 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.001 local terms energy: -153.699902 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.648029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156247 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.007 local terms energy: -152.900578 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942742 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.051 local terms energy: -135.021673 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -556.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715828 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.618489 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.262 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: 134 Temperature: 1.250000 Total energy: -525.710601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.982140 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.002 local terms energy: -142.952167 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -518.944354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418590 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.030 local terms energy: -130.342270 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -49.426 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -504.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.702269 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -137.690 Base-Backbone interact. energy: 1.710 local terms energy: -126.697354 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -40.076 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -577.247925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727799 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.003 local terms energy: -156.047786 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -50.173 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -572.752075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021513 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.120367 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -564.034119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170632 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.005 local terms energy: -151.735288 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -558.536716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791725 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.413 local terms energy: -150.975250 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -556.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764151 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.240 local terms energy: -156.041762 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -543.931204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075195 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.128 local terms energy: -157.624578 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -530.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834499 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.022 local terms energy: -134.843473 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.840 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -534.589006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012415 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.001 local terms energy: -145.899572 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -522.599122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953165 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -143.341 Base-Backbone interact. energy: 0.097 local terms energy: -147.800624 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.342 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -483.198052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381897 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -132.204 Base-Backbone interact. energy: 4.211 local terms energy: -136.080533 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.889 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -581.472832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949618 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.001 local terms energy: -163.785548 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -578.520171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324663 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.865 local terms energy: -155.282261 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.117 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -572.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147999 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.689247 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -52.918 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: 136 Temperature: 1.050000 Total energy: -554.538522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036987 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -143.708850 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.350 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -556.150749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853129 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.290 local terms energy: -151.174549 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.779336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079570 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.293 local terms energy: -152.346761 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -551.283841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598920 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.006 local terms energy: -155.616045 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -524.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142500 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.001 local terms energy: -144.366538 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -43.626 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -520.780370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218683 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.002 local terms energy: -145.328258 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.483943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.483943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226475 (E_RNA) where: Base-Base interactions energy: -348.408 where: short stacking energy: -122.443 Base-Backbone interact. energy: 0.671 local terms energy: -119.489267 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -39.979 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -586.383452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635126 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.001 local terms energy: -169.625065 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -571.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094988 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.226995 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.106 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -564.854766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404282 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.000 local terms energy: -157.831750 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.709 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -561.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265007 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.009 local terms energy: -150.539290 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -551.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255321 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.430458 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.587 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -549.034822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369334 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -148.946 Base-Backbone interact. energy: 1.048 local terms energy: -154.470793 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -540.458421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.458421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556821 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.011 local terms energy: -139.830961 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -47.569 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -527.736820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066997 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.006 local terms energy: -143.757952 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.555 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -525.382666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696330 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.011 local terms energy: -156.632559 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -47.650 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -476.733830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406812 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.023 local terms energy: -115.788428 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -579.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021287 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.002 local terms energy: -164.051805 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.815 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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -569.677667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794161 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.485208 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.621 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -565.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472979 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.003 local terms energy: -153.468171 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.477 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -558.211137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887637 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.001 local terms energy: -159.948018 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -545.758959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.947772 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.003 local terms energy: -149.011852 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.692 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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -542.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314715 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -158.734 Base-Backbone interact. energy: 0.704 local terms energy: -148.311172 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 1.889 (S_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: 138 Temperature: 1.200000 Total energy: -530.305270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880599 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.002 local terms energy: -140.074029 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -530.873819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.873819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085764 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.001 local terms energy: -139.820276 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 1.212 (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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -513.849759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688496 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.128 local terms energy: -137.046564 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -474.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636906 (E_RNA) where: Base-Base interactions energy: -356.998 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.100 local terms energy: -120.539287 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -41.481 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -580.680946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013299 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.010 local terms energy: -165.798929 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.819 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -570.960266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314526 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.001 local terms energy: -160.968848 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -567.103469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783373 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.175 local terms energy: -154.758593 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -557.075419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.451060 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.015 local terms energy: -153.421135 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -563.345070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434514 (E_RNA) where: Base-Base interactions energy: -400.559 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.002 local terms energy: -162.873450 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -553.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186597 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.002 local terms energy: -153.806179 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -552.036877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.036877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806642 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.319681 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.687 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -523.836604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.836604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577922 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.002 local terms energy: -142.611136 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.079 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -518.747080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475792 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.030 local terms energy: -142.680101 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -460.978529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.978529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.597114 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.300 local terms energy: -116.659326 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 5.619 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -579.242917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.242917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752462 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.004 local terms energy: -169.099636 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.756 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -573.435883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.435883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747116 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.042 local terms energy: -165.550640 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -550.896627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102948 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.357 local terms energy: -151.673752 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -554.829612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090341 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.017 local terms energy: -158.968875 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -51.953 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: 140 Temperature: 1.100000 Total energy: -552.736125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944886 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.001 local terms energy: -145.739470 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -554.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099071 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.001 local terms energy: -146.623994 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -532.077414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.838810 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -148.362 Base-Backbone interact. energy: 0.785 local terms energy: -142.048857 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.494 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -537.419308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788767 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.005 local terms energy: -154.668209 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.215 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -517.877259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497674 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.001 local terms energy: -142.743878 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -46.013 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -445.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.916728 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.122 local terms energy: -116.403011 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -580.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682568 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.000 local terms energy: -167.092870 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.715 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -576.677222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943588 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.123 local terms energy: -164.989303 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -565.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328837 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.003 local terms energy: -163.307157 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -567.045801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204406 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.002 local terms energy: -150.931817 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.746 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -548.359933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377434 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.017 local terms energy: -155.308313 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -556.973069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.973069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420834 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.007 local terms energy: -160.000433 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.101 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -533.314520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057369 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.002 local terms energy: -134.698164 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.030 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -535.354205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542752 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.007 local terms energy: -136.940688 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -513.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.862890 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.160 local terms energy: -138.603605 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.671 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -430.378961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.624057 (E_RNA) where: Base-Base interactions energy: -335.304 where: short stacking energy: -122.436 Base-Backbone interact. energy: 0.751 local terms energy: -107.071235 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 11.245 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -584.019253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303156 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.576 local terms energy: -167.148572 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -52.353 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: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -570.764553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902260 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.402618 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -555.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867527 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.075 local terms energy: -155.447030 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.909 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -544.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382563 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.006 local terms energy: -149.536896 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -45.506 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -549.202519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517390 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.009 local terms energy: -148.783611 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -549.537581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831870 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -159.405 Base-Backbone interact. energy: 0.383 local terms energy: -146.339132 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.494600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681816 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.031 local terms energy: -137.277162 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -533.551529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368810 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.009 local terms energy: -147.074483 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -517.605655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.193283 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.006 local terms energy: -142.341876 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -480.569554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.569554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.344670 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.034 local terms energy: -122.033818 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -580.603772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820109 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.002 local terms energy: -156.095612 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -570.575816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072240 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.041 local terms energy: -157.214750 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -558.218753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478228 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.013 local terms energy: -151.733619 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -556.480801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676066 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.364543 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -541.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644229 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.246 local terms energy: -154.891653 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -542.678383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374053 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.001 local terms energy: -150.106101 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.627 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -537.398301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251463 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.001 local terms energy: -146.901825 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -50.082 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -532.309203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658129 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.043 local terms energy: -146.787401 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -524.374488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.399751 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.018 local terms energy: -136.168285 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -485.241381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.241381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424069 (E_RNA) where: Base-Base interactions energy: -362.353 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.023 local terms energy: -124.047189 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 1.183 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -580.412556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681369 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.966661 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -51.544 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -570.048819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259044 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.669145 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.570 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -557.548104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728769 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.002 local terms energy: -154.705840 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -565.849711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053990 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.495 local terms energy: -166.319386 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.620052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.119654 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -153.919924 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -542.116594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795847 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.002 local terms energy: -136.369491 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -536.263076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012105 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.004 local terms energy: -151.887834 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -527.310333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580187 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.003 local terms energy: -127.442458 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -46.125 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -521.725129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.623687 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.234 local terms energy: -135.136267 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -509.060534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454536 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.005 local terms energy: -121.291746 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -576.535085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754203 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.000 local terms energy: -161.060256 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.697 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -566.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316538 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.008 local terms energy: -154.347925 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -565.738135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931479 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.044601 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.201 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -558.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322749 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.021 local terms energy: -155.815941 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -548.501146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.902677 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.005 local terms energy: -152.927064 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -562.195094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439492 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.132 local terms energy: -156.535338 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -530.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485746 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.575 local terms energy: -146.934734 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -518.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.979371 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.003 local terms energy: -130.917244 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -503.220853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985620 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.001 local terms energy: -139.646269 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -486.645185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.645185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363023 (E_RNA) where: Base-Base interactions energy: -353.657 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.347 local terms energy: -134.358731 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.025 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -576.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941016 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.001 local terms energy: -162.297053 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.024 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -576.309064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384438 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.020 local terms energy: -167.144352 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.580 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -559.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206077 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.002 local terms energy: -156.839931 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -563.127979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381805 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.001 local terms energy: -151.883725 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.009 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -554.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133255 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.213 local terms energy: -149.652866 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -549.786174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.786174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890971 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.002 local terms energy: -145.784310 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -535.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.292571 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.005 local terms energy: -139.932469 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -523.351579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248343 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.004 local terms energy: -139.838377 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -46.402 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -495.563408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754684 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.094 local terms energy: -130.171865 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -504.376696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135511 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.010 local terms energy: -127.959151 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -45.765 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -578.761744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881961 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.125 local terms energy: -163.777741 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.040539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249091 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.163 local terms energy: -163.366658 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -549.888314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666883 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.352 local terms energy: -158.322813 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -48.607 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -560.573527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007884 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.004 local terms energy: -156.949847 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -561.912944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281292 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.004 local terms energy: -161.914310 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -536.622104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923275 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.001 local terms energy: -151.329708 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.048 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -523.713224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.805232 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.055 local terms energy: -141.947955 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.402 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -524.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809422 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.124 local terms energy: -146.582559 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.285637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802290 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.002 local terms energy: -125.886200 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -44.331 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -519.778472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165017 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.002 local terms energy: -142.624377 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -50.072 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -580.620695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826420 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.003 local terms energy: -155.228949 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -576.127786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331894 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.000 local terms energy: -160.156578 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -575.189457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397376 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.004 local terms energy: -154.289075 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -544.824150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073557 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.012 local terms energy: -146.443670 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -547.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276093 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.002 local terms energy: -152.265178 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.106 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -540.395465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.694139 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.070 local terms energy: -145.144954 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -44.871 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -535.916865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.916865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869711 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.002 local terms energy: -143.668768 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -521.421039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749158 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.045 local terms energy: -142.186584 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -49.368 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -515.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107396 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.157 local terms energy: -129.579010 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -509.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091241 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.012 local terms energy: -139.621900 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -49.182 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -576.561923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936202 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.123 local terms energy: -157.113920 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.964 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -574.777962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004225 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.527899 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -556.839537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386483 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.041 local terms energy: -163.474532 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -51.518 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -546.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517862 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.002 local terms energy: -143.732187 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -537.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794966 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.090 local terms energy: -152.093505 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -547.626162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044924 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.035 local terms energy: -156.707309 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -538.126925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.126925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828547 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.334 local terms energy: -147.263267 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.542 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -517.075329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.612513 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.002 local terms energy: -138.578979 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -46.334 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -504.855148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829044 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -135.472 Base-Backbone interact. energy: 0.602 local terms energy: -152.312083 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -517.386721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490653 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.011 local terms energy: -137.407085 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -577.095305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355854 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -155.482774 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.913 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -579.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528284 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -160.789052 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.968144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125739 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -159.052742 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -558.766459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694586 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.293 local terms energy: -159.640120 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.252 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -550.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645137 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.241 local terms energy: -148.359527 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -529.604772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966970 (E_RNA) where: Base-Base interactions energy: -385.218 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.079 local terms energy: -144.670110 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -533.562381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311934 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.003 local terms energy: -137.253145 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -509.655434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.655434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078590 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.003 local terms energy: -118.182458 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -516.385233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829220 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -145.785 Base-Backbone interact. energy: 0.169 local terms energy: -140.245822 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -516.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182009 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.006 local terms energy: -139.662453 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -584.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473475 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.002 local terms energy: -165.696593 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -569.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330498 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.001 local terms energy: -151.550100 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.542 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -568.428776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.428776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053041 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.003 local terms energy: -159.355290 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.945 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -564.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649741 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.005 local terms energy: -161.410587 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -49.577 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -552.836376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146025 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.013 local terms energy: -153.660471 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -542.068408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027327 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.001 local terms energy: -146.192997 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -520.338966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263419 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.009 local terms energy: -135.692982 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -529.833675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.833675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754720 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.008 local terms energy: -137.988620 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.073 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -512.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646536 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.011 local terms energy: -120.258521 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -44.065 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -506.191737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.191737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.491057 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.217 local terms energy: -128.351664 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -42.164 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -584.584018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602929 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.000 local terms energy: -168.870080 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -573.476747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831773 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.002 local terms energy: -152.579006 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -571.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283834 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.000 local terms energy: -161.117508 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.893 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -566.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990799 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.001 local terms energy: -153.083747 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.433 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -547.931094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366300 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.008 local terms energy: -147.465597 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -547.502128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610356 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.123 local terms energy: -154.510788 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.093 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: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -532.430772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182736 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.062 local terms energy: -144.285068 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -46.844 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -515.168134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.601341 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.034 local terms energy: -129.439985 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -526.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551957 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.239 local terms energy: -138.148705 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -495.786598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128424 (E_RNA) where: Base-Base interactions energy: -351.911 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.002 local terms energy: -145.214954 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -578.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081157 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.122 local terms energy: -167.445841 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -576.641194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.641194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137502 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.000 local terms energy: -165.554899 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -582.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214777 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.001 local terms energy: -168.213338 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -559.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270568 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.001 local terms energy: -153.056045 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -545.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951701 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.599299 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -535.334621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.989283 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.046 local terms energy: -154.036253 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.205 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -526.430828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119579 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.022 local terms energy: -146.142249 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -512.618909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.618909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926113 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.004 local terms energy: -132.718471 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -523.345532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693476 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.015 local terms energy: -136.500339 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -51.714 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -502.239305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.239305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164633 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.004 local terms energy: -133.045314 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -582.242876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564667 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.168 local terms energy: -162.840509 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -577.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133502 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.000 local terms energy: -159.466786 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.729 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -572.326494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345504 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.000 local terms energy: -168.492332 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.302 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: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -556.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287723 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.004 local terms energy: -149.037890 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -544.932184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211841 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.003 local terms energy: -144.138320 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -539.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405552 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.118 local terms energy: -148.166457 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -533.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653579 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.053 local terms energy: -153.944677 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.835 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -508.654761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.654761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075146 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.015 local terms energy: -130.935574 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -516.918265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.918265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211527 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -144.888 Base-Backbone interact. energy: 3.344 local terms energy: -138.695035 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -504.605861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300860 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.004 local terms energy: -136.765742 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -45.859 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -577.321203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669418 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -158.333271 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -579.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662913 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.000 local terms energy: -168.276367 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -564.371889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835528 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.335 local terms energy: -157.247512 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -554.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429805 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.010 local terms energy: -153.176789 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -547.276044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550862 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.002 local terms energy: -137.778809 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -555.052136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450228 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.541111 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -529.489637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955196 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.136 local terms energy: -144.728368 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -526.454570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.454570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026290 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -146.571 Base-Backbone interact. energy: 0.575 local terms energy: -139.362578 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -45.767 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -529.002233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811763 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.024 local terms energy: -145.462141 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -506.193760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773840 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.014 local terms energy: -126.135196 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -50.752 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -580.554203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884501 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.051 local terms energy: -160.261819 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -571.605929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817406 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.000 local terms energy: -164.838403 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -50.125 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -557.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980080 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.631790 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -549.759819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052089 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.001 local terms energy: -151.544966 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -563.736806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021488 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.001 local terms energy: -151.887310 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.487 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -551.505190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810737 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.009 local terms energy: -157.795908 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -527.058983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382119 (E_RNA) where: Base-Base interactions energy: -391.896 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.025 local terms energy: -135.460775 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -526.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699231 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.068 local terms energy: -148.442067 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -539.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338208 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.158 local terms energy: -151.730748 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -51.045 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -505.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785254 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.002 local terms energy: -134.248333 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.005 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.062090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549318 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.420 local terms energy: -159.880730 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.999 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -575.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459620 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.236810 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.025 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -561.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914001 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.002 local terms energy: -147.222544 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -565.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606613 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.044 local terms energy: -159.868482 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -533.086943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.354908 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.001 local terms energy: -143.725105 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -553.006041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380488 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.594 local terms energy: -152.160905 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.913 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: 157 Temperature: 1.200000 Total energy: -531.846810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069845 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.238 local terms energy: -145.779271 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -521.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888232 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.340 local terms energy: -134.726745 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -517.844415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.276361 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.005 local terms energy: -136.195311 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -46.448 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -505.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.134122 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.002 local terms energy: -138.815123 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.426 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -575.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396036 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.005 local terms energy: -172.194521 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.219 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -570.558036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853235 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.042 local terms energy: -152.200446 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.828 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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -559.698882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847461 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.007 local terms energy: -146.116272 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -46.287 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -557.031284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.031284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289963 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.090 local terms energy: -155.456646 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -543.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955930 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.217 local terms energy: -156.443882 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.454 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -537.176572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460553 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.004 local terms energy: -143.536407 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -522.707144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214031 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.008 local terms energy: -148.100672 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.506816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.649788 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -142.436 Base-Backbone interact. energy: 2.279 local terms energy: -132.129910 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.880908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.880908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474381 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.001 local terms energy: -145.592729 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -515.518974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754028 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.044 local terms energy: -131.103253 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -581.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435534 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -169.422831 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -569.528875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007036 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.001 local terms energy: -161.204200 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -563.335465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003119 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.505742 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119574 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.041 local terms energy: -159.641579 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.755 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -539.867297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112504 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.492 local terms energy: -144.805927 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -536.828424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641137 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.002 local terms energy: -137.019314 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -44.677 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -534.719341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356735 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.102 local terms energy: -145.048633 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -534.161794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613754 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.000 local terms energy: -156.120747 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -518.025176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.025176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.666763 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.032 local terms energy: -137.226688 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -514.139679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.139679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917547 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.472 local terms energy: -135.505819 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -43.640 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -575.502652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628264 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.003 local terms energy: -159.636456 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.171 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -569.289259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481516 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.006 local terms energy: -154.449047 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.470 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -565.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263889 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -152.962528 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.446 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: 160 Temperature: 1.050000 Total energy: -558.785138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114262 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.004 local terms energy: -148.516342 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -557.051049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552287 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.004 local terms energy: -152.760939 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -548.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700433 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.002 local terms energy: -162.597964 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.253 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -536.569857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691207 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.004 local terms energy: -137.934302 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -529.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864155 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.577 local terms energy: -140.055600 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.622 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -514.848331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000803 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.111 local terms energy: -135.340449 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -509.000495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.978738 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.618 local terms energy: -136.862460 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.536695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882250 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.997815 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -576.843100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.843100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933874 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.156 local terms energy: -160.874831 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -570.217314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527713 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.001 local terms energy: -156.613869 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -566.437005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555433 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.045 local terms energy: -152.818345 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -546.384591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839238 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.078 local terms energy: -149.230272 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.439 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -534.174344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.007571 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.002 local terms energy: -145.787696 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.648 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -531.825457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254717 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.280 local terms energy: -140.014529 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.726 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -528.811201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.811201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.787617 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.013 local terms energy: -146.922276 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -514.844096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.844096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233160 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.147 local terms energy: -134.050290 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 1.389 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -501.875701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777758 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.353 local terms energy: -136.978915 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -576.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080086 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.698 local terms energy: -163.740060 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -569.192566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987985 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.002 local terms energy: -158.539236 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.453 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -569.839391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384484 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.082 local terms energy: -170.433399 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -548.259504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790865 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.002 local terms energy: -145.316303 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -44.360 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -553.555826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758738 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -148.436593 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -554.355847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547948 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.001 local terms energy: -150.292487 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -529.484718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163876 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.088 local terms energy: -139.136574 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -527.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.809314 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.041 local terms energy: -146.371174 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -520.251098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.946889 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.293 local terms energy: -142.479927 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -46.905 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -507.782536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514307 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.589 local terms energy: -132.588531 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -571.017448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573769 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.817603 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -571.646821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442424 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.004 local terms energy: -164.001028 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.713 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -569.471310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967156 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.046 local terms energy: -161.268238 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.975 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -548.722220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.350693 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.142 local terms energy: -156.603911 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -44.414 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -549.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531814 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.008 local terms energy: -154.912720 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -531.041489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488753 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.112 local terms energy: -138.709527 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -547.455191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476603 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.048 local terms energy: -144.572110 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.843 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -523.726347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.392626 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.351 local terms energy: -125.123786 where: bonds (distance) C4'-P energy: -9.256 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -514.334126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.048538 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -142.556 Base-Backbone interact. energy: 0.678 local terms energy: -134.881941 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -484.631220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300217 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.063 local terms energy: -125.536949 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -46.577 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -576.465681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659649 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.003 local terms energy: -160.022008 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -576.361039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771889 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.001 local terms energy: -166.683038 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -564.751870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137085 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.330098 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -558.241387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839385 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -148.717 Base-Backbone interact. energy: 0.275 local terms energy: -164.710976 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.072 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -552.732777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101251 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.000 local terms energy: -156.755343 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -550.905945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385794 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.013 local terms energy: -158.253405 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -530.714953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.453407 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.045 local terms energy: -147.341487 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -48.631 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -519.006887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445139 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.008 local terms energy: -128.910270 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -506.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.118311 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.002 local terms energy: -135.145734 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -515.533413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879012 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.417 local terms energy: -138.606149 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -579.537117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668877 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.286 local terms energy: -160.668304 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.462 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -575.126768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464268 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.002 local terms energy: -165.182653 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.590 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -575.036256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451686 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.004 local terms energy: -161.473174 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.013 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: 165 Temperature: 1.050000 Total energy: -563.740567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337234 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.003 local terms energy: -155.151802 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -542.424502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515232 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.229 local terms energy: -145.050551 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.447 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -537.057182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.057182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313580 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.022 local terms energy: -147.413064 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -530.328231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831824 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.038 local terms energy: -147.060746 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.058 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -523.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700546 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.002 local terms energy: -139.060140 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -45.734 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -523.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685005 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.120 local terms energy: -137.711879 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -501.775141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340409 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.007 local terms energy: -133.482806 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -45.741 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -584.219957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462204 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.002 local terms energy: -168.177328 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -570.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552818 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.018 local terms energy: -159.068369 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -566.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763213 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.167 local terms energy: -153.435221 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.732 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -565.350393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910176 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.042 local terms energy: -158.904352 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -554.801158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028065 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.019 local terms energy: -152.954386 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -535.043679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490275 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.012 local terms energy: -149.129980 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -537.393648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.393648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939502 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.014 local terms energy: -144.982830 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -49.645 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -526.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104130 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.206 local terms energy: -137.217543 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -508.801446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442624 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.003 local terms energy: -125.277455 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -46.645 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -510.975128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.975128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917334 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.034 local terms energy: -135.434317 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -47.270 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -583.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934422 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -165.278928 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.519 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: 167 Temperature: 0.950000 Total energy: -573.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206819 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -165.434408 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.053 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -569.868493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260107 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -153.644775 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -561.417888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800184 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.177 local terms energy: -157.487248 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.726 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -559.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995051 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.001 local terms energy: -154.091086 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -546.434542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951273 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.239 local terms energy: -147.018241 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -528.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.249902 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.007 local terms energy: -136.823027 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -524.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363533 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.021 local terms energy: -140.433991 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -517.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941628 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.241 local terms energy: -132.382394 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -507.244356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687791 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.006 local terms energy: -132.175383 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -48.808 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -582.348904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517969 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.002 local terms energy: -164.286793 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.049 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -572.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769744 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.008 local terms energy: -157.128538 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -565.553717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134388 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.984717 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -549.127967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921830 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.102 local terms energy: -144.722715 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -50.960 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -557.067085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358287 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.001 local terms energy: -161.010819 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -548.427038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047716 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.003 local terms energy: -146.752751 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -532.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734764 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -152.432 Base-Backbone interact. energy: 1.053 local terms energy: -147.835171 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -502.128118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514311 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.019 local terms energy: -129.914368 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.106 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -523.646753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973274 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.006 local terms energy: -147.578776 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -515.089848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.575304 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -140.782 Base-Backbone interact. energy: 1.498 local terms energy: -142.710369 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.532 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -582.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525637 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.041 local terms energy: -171.195511 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -573.573168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886241 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.007 local terms energy: -161.583217 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.095 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -561.594994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135905 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.003 local terms energy: -160.130422 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -553.527210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734855 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.004 local terms energy: -154.493597 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631360 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.020 local terms energy: -155.755567 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -547.863602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358470 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.016 local terms energy: -145.201902 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -531.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.928842 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.010 local terms energy: -133.454388 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -532.165378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966146 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.589 local terms energy: -151.189704 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -487.477202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.034557 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.004 local terms energy: -128.025858 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -483.020410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.020410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.679597 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.128 local terms energy: -133.150416 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -577.487520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866977 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.002 local terms energy: -166.939876 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.071 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -576.222052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856343 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.042 local terms energy: -162.669528 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -558.051953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.051953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772294 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.165 local terms energy: -153.388850 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.972 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -563.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302252 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.012 local terms energy: -149.397082 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -552.729466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.729466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964215 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.699 local terms energy: -149.668040 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -533.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312354 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.016 local terms energy: -140.047277 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -531.101080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391917 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.320 local terms energy: -138.483617 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -46.823 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -516.564994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941134 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.704 local terms energy: -131.876841 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -48.513 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -492.477021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854202 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.111 local terms energy: -122.054285 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -491.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432061 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -129.839 Base-Backbone interact. energy: 0.049 local terms energy: -130.078226 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -48.427 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -574.210992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257510 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.396090 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.684 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -586.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285800 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -168.434776 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -555.718652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901684 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.244 local terms energy: -142.490383 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.208 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: 171 Temperature: 1.050000 Total energy: -562.571874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557838 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.017 local terms energy: -160.919347 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.100 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -545.642456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.642456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765980 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.050 local terms energy: -156.604765 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -546.213068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.213068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379320 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.004 local terms energy: -145.399328 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -545.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083286 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.000 local terms energy: -148.672636 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.460 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -523.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882859 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.098 local terms energy: -146.643735 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -45.813 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -481.747162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.258843 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.026 local terms energy: -131.554067 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -46.753 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -493.186469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.548829 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.281 local terms energy: -121.268823 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -584.602674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871887 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.001 local terms energy: -168.912699 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.593 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: 172 Temperature: 0.950000 Total energy: -569.302959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514500 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.000 local terms energy: -159.222835 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -559.381622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.477184 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.263738 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.972489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198169 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.002 local terms energy: -152.975484 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.236 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -555.289764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854092 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.002 local terms energy: -159.252598 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.184 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: 172 Temperature: 1.150000 Total energy: -545.799660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938083 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.002 local terms energy: -149.313393 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -531.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.623528 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.006 local terms energy: -132.295155 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -46.732 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -534.933721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424091 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.043 local terms energy: -143.404283 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -528.378476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173710 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.008 local terms energy: -143.285984 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -491.046268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.974859 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.210 local terms energy: -135.852990 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -578.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269637 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.013 local terms energy: -158.857853 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.351 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: 173 Temperature: 0.950000 Total energy: -572.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463975 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.043 local terms energy: -155.837063 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -559.210014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.210014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946924 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.045 local terms energy: -152.286865 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -569.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746360 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.001 local terms energy: -164.604242 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -550.037705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518103 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.006 local terms energy: -139.249196 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -538.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.633387 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -149.915 Base-Backbone interact. energy: 1.958 local terms energy: -145.322141 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -519.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083264 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.005 local terms energy: -146.466603 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 2.334 (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: 173 Temperature: 1.250000 Total energy: -531.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.109799 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -150.828 Base-Backbone interact. energy: 0.420 local terms energy: -136.729442 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -49.870 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -508.692852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593982 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.037 local terms energy: -128.552697 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -44.268 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -520.274578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.274578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372523 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.007 local terms energy: -126.029707 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -46.053 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -578.696598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110537 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.012 local terms energy: -161.520140 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.240 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -572.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858772 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.122 local terms energy: -163.832837 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.712 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -559.439041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291441 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.000 local terms energy: -152.609472 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -552.662719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943381 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.000 local terms energy: -153.554180 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -556.454674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141694 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.017 local terms energy: -144.673420 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.996 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -549.195818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490006 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.004 local terms energy: -150.420769 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -531.592170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.592170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898888 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.003 local terms energy: -147.174403 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.257 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -526.907840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.711376 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.001 local terms energy: -144.271854 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -507.601723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328647 (E_RNA) where: Base-Base interactions energy: -372.803 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.001 local terms energy: -137.524838 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -503.758162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.125162 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.153 local terms energy: -126.085142 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.620 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -574.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500143 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.684 local terms energy: -156.841924 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -52.228 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -568.043237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533747 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.348261 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -569.019507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176171 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.007 local terms energy: -154.696500 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.672 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -559.850118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340467 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.003 local terms energy: -150.939576 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -555.433681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112904 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.003 local terms energy: -147.175817 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -536.834464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.834464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.060911 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.005 local terms energy: -137.566027 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -536.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997669 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.290 local terms energy: -144.982319 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -503.781540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.781540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.545304 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.002 local terms energy: -132.598362 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.133 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -505.937422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878319 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.002 local terms energy: -126.467282 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 2.941 (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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -498.648876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.648876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038509 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.011 local terms energy: -133.045141 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -45.042 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -585.439412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626062 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.468383 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -569.140728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477546 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.083 local terms energy: -160.215047 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.303 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.683340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886777 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.000 local terms energy: -172.831178 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -560.303306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613763 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.001 local terms energy: -153.754896 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.744 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -539.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.874283 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.086 local terms energy: -145.287619 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.761 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -541.857728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739185 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.010 local terms energy: -147.665034 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.779 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: 176 Temperature: 1.200000 Total energy: -554.273148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347085 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.001 local terms energy: -146.308287 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -505.293973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.002693 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.057 local terms energy: -126.590392 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -507.964397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478051 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.002 local terms energy: -133.579082 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.896 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -503.889053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924368 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -150.120 Base-Backbone interact. energy: 0.896 local terms energy: -127.429414 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -589.357930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504178 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.000 local terms energy: -172.528259 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -52.658 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -570.951009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405192 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.002 local terms energy: -152.489546 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -48.756 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -561.464079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803937 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.920617 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.011 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -574.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001925 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.002 local terms energy: -163.860494 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.109 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -536.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284073 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.065 local terms energy: -140.693782 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.732 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: 177 Temperature: 1.150000 Total energy: -542.172811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287300 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.541 local terms energy: -153.512976 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -541.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669352 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.007 local terms energy: -145.364219 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -505.569641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324658 (E_RNA) where: Base-Base interactions energy: -364.325 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.001 local terms energy: -141.999002 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -46.495 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -522.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.800189 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.002 local terms energy: -141.198218 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -510.164740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525894 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.023 local terms energy: -136.543048 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -578.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193141 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.002 local terms energy: -169.168812 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -583.595391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890436 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -164.097365 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -569.468877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609999 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.002 local terms energy: -150.252855 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -554.935809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475838 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.302 local terms energy: -147.216511 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -552.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379367 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.006 local terms energy: -146.878972 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -536.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.653079 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.274 local terms energy: -154.581136 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -535.337568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827877 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.001 local terms energy: -139.687846 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.896 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -507.202954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.202954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.018239 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.029 local terms energy: -121.931078 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.836 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -519.866252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.866252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642629 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.007 local terms energy: -127.394131 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -47.193 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -509.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386184 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.052 local terms energy: -128.661028 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.153 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -581.837030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910810 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.294 local terms energy: -163.313586 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -578.709819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961806 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.045 local terms energy: -159.939940 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -52.124 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -566.899380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419650 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.588 local terms energy: -161.861093 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -561.293119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380403 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.005 local terms energy: -156.178358 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749909 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.006 local terms energy: -140.783142 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -46.149 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -541.973796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482551 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.003 local terms energy: -144.309393 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -523.799843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.799843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416675 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.052 local terms energy: -147.148298 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -47.481 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -534.313103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986698 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.282 local terms energy: -148.630411 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -499.605170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314524 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.255 local terms energy: -129.208514 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -494.033148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381938 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.243 local terms energy: -125.252222 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.125 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -585.323834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624016 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -173.974331 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.300 (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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -571.659851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789836 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.290 local terms energy: -161.727413 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -563.072763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393908 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.004 local terms energy: -153.693104 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -557.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698281 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.002 local terms energy: -156.523363 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -555.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.346758 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.022 local terms energy: -159.939756 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -539.800702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.243760 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.035 local terms energy: -146.593951 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -523.153960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788731 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.405 local terms energy: -135.649585 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -521.761093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929708 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.290 local terms energy: -147.573294 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -500.893712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.893712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718953 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.691 local terms energy: -130.499374 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -494.270038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117843 (E_RNA) where: Base-Base interactions energy: -362.167 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.002 local terms energy: -132.948426 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -46.069 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -585.184922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383352 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.001 local terms energy: -171.860333 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -51.679 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -565.325703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569345 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.042 local terms energy: -163.251149 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -572.538875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143487 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.000 local terms energy: -159.114797 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.134 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -555.808625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933410 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.002 local terms energy: -152.323664 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.940877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970827 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.909 local terms energy: -151.002378 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -539.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926265 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.003 local terms energy: -141.275728 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.673122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.673122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011844 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.005 local terms energy: -135.806568 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -522.833814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.833814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.637631 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -133.939 Base-Backbone interact. energy: 0.661 local terms energy: -148.760105 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -502.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.026597 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.120 local terms energy: -136.724158 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -498.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.471420 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.194 local terms energy: -133.600444 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -45.077 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -584.918837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119266 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.001 local terms energy: -167.923374 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.850 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -577.350300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597732 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.041 local terms energy: -163.307232 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -565.095016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075862 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.213 local terms energy: -156.295603 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -558.833534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957424 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.013 local terms energy: -153.197370 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.142466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611822 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.072 local terms energy: -143.099683 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -536.147269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.147269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767972 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.140 local terms energy: -145.111190 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -535.071000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951729 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.018 local terms energy: -147.035664 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -521.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153074 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.005 local terms energy: -140.385234 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -508.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744169 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -145.417 Base-Backbone interact. energy: 0.787 local terms energy: -135.450175 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -499.414919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.414919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269728 (E_RNA) where: Base-Base interactions energy: -361.075 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.002 local terms energy: -140.192639 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -579.942516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740659 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.531 local terms energy: -168.898553 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -51.409 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -570.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570059 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.000 local terms energy: -156.832781 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -565.429026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756163 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.001 local terms energy: -167.074490 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -549.490979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.857317 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.002 local terms energy: -147.257457 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -555.689093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609894 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -154.264428 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.024 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.629986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094215 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.120 local terms energy: -158.713038 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.087 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -536.380677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592714 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.025 local terms energy: -145.368346 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -517.254439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.254439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084640 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.003 local terms energy: -136.928703 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.859 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -530.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484095 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.142 local terms energy: -144.885809 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -522.598402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912582 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.001 local terms energy: -137.490772 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -48.665 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -583.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827760 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.754 local terms energy: -164.776110 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -578.195416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712334 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.000 local terms energy: -159.757153 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -561.653042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716558 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.734212 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -555.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239589 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -156.071 Base-Backbone interact. energy: 0.045 local terms energy: -152.627338 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -546.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660063 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.297 local terms energy: -149.604584 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -552.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044338 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.124 local terms energy: -154.671573 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -515.840800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402097 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.008 local terms energy: -133.078991 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -534.648636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.229133 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.002 local terms energy: -150.090380 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -515.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.516088 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.011 local terms energy: -144.462906 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.293 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -484.546595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102401 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.597 local terms energy: -122.529500 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -582.055476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465939 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.412 local terms energy: -165.442592 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.323 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -572.352905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828662 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.043 local terms energy: -162.020055 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.712 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -570.310491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544083 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.011 local terms energy: -152.705351 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -562.971785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174248 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.123 local terms energy: -155.667028 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -546.845893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895131 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.286 local terms energy: -139.494425 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -547.991373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455282 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.871887 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -52.252 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.201327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.257690 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.024 local terms energy: -128.020789 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -43.980 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -535.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408801 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.064 local terms energy: -146.041411 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -47.608 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -515.164915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083071 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.339 local terms energy: -142.418465 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.366 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -487.549809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.387470 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -139.552 Base-Backbone interact. energy: 3.258 local terms energy: -135.333669 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -595.097723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604782 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -167.245533 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -574.922392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153756 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.001 local terms energy: -165.855745 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -558.059586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215191 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.003 local terms energy: -157.269552 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.784989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272396 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.004 local terms energy: -153.638139 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -559.585172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731608 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.008 local terms energy: -157.629606 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.208 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -549.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023889 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.003 local terms energy: -158.085872 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.535 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: 186 Temperature: 1.200000 Total energy: -535.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739303 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.001 local terms energy: -143.320321 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -513.613350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.613350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261120 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -138.185 Base-Backbone interact. energy: 0.217 local terms energy: -145.641908 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -529.110856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042797 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.001 local terms energy: -146.581740 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -482.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.294761 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.008 local terms energy: -133.523753 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -585.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224850 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.002 local terms energy: -167.458368 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.456 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -567.207145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663839 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.002 local terms energy: -163.980090 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -558.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043266 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.002 local terms energy: -155.133618 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -563.089545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665267 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.000 local terms energy: -161.835635 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -544.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789419 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.001 local terms energy: -140.473729 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -49.756 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -541.946419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.946419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222623 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.022 local terms energy: -152.147771 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.368 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: 187 Temperature: 1.200000 Total energy: -526.958354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.958354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363887 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.009 local terms energy: -138.691216 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.406 (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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -528.621833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146155 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.008 local terms energy: -133.646958 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -495.486250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826983 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.019 local terms energy: -134.308586 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.663 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -461.990564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110885 (E_RNA) where: Base-Base interactions energy: -345.508 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.037 local terms energy: -119.565729 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -580.854945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996339 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.578 local terms energy: -164.489268 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -45.123 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -575.844005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121962 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.000 local terms energy: -163.547821 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.547 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: 188 Temperature: 1.000000 Total energy: -559.767281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948581 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.002 local terms energy: -157.855894 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.417 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -556.647263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136982 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.029 local terms energy: -145.532511 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -555.517069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000816 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -156.265 Base-Backbone interact. energy: 0.024 local terms energy: -163.428092 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -542.934319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.934319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372959 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.009 local terms energy: -149.977270 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -529.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186029 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.372385 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -538.631179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977672 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.011 local terms energy: -149.160099 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -502.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462705 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.145 local terms energy: -129.258752 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -494.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787047 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -142.369 Base-Backbone interact. energy: 0.290 local terms energy: -120.561028 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -584.251415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316541 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.134031 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -572.938928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970568 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.078 local terms energy: -158.485537 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -579.222782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384936 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.004 local terms energy: -163.128349 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.779432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048318 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -159.475 Base-Backbone interact. energy: 0.091 local terms energy: -151.534293 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -547.955984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320894 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.749 local terms energy: -158.574113 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -548.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504775 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.034 local terms energy: -138.501941 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -522.942666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559915 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.004 local terms energy: -148.275141 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -534.437621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123899 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.012 local terms energy: -138.297454 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -507.277389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932351 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.032 local terms energy: -136.244613 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -512.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602876 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.004 local terms energy: -133.228737 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -584.794435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950962 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.001 local terms energy: -168.918832 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -572.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344042 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.052 local terms energy: -169.611124 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -567.372739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720398 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.001 local terms energy: -151.942582 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.271024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895388 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.048 local terms energy: -150.400055 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -550.900364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067086 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.002 local terms energy: -143.229032 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -541.549171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.252691 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.012 local terms energy: -147.535239 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -530.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977970 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.087 local terms energy: -134.577351 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -48.785 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -508.634965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170975 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -144.514 Base-Backbone interact. energy: 1.404 local terms energy: -132.069841 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -46.671 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -502.807078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.807078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.825881 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.006 local terms energy: -131.256314 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -502.314087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717512 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.006 local terms energy: -117.768283 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -581.388268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893985 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.000 local terms energy: -165.839360 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -569.901207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075514 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.396 local terms energy: -156.712798 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -567.905910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482438 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.004 local terms energy: -153.332315 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.213 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -553.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.238814 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.004 local terms energy: -164.047889 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -553.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626383 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.004 local terms energy: -157.784279 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.162 (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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -550.966495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139444 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.001 local terms energy: -147.828079 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -540.592747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139843 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.112 local terms energy: -142.307298 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -522.269729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.269729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909322 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.020 local terms energy: -141.552586 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -48.603 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -512.353372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050989 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.006 local terms energy: -132.882909 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -46.180 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -511.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165798 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.305 local terms energy: -133.378532 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.092 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -574.103005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235029 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.043 local terms energy: -158.278031 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -579.261573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552380 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.308443 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -564.842370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542114 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.152236 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -549.412776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738266 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.004 local terms energy: -147.767507 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -549.795677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967331 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.044 local terms energy: -142.987625 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -551.695698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164076 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.002 local terms energy: -146.173982 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -541.396556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862793 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.003 local terms energy: -147.400008 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -514.304543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506509 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.149 local terms energy: -136.425059 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -532.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184297 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.002 local terms energy: -131.582507 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -493.737978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884813 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.045 local terms energy: -122.437320 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -573.290646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530165 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.464615 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -575.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607254 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.984406 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -565.675462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.675462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583203 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.000 local terms energy: -165.218758 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.048 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -573.524417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560544 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.001 local terms energy: -164.694577 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -547.853456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381346 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.025 local terms energy: -143.810593 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -542.543759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735640 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.000 local terms energy: -153.852801 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.498 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -537.610184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862262 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.015 local terms energy: -143.003334 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -518.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.002943 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.018 local terms energy: -145.225216 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -510.355516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901960 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.008 local terms energy: -123.674466 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -48.337 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -514.532525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144484 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.002 local terms energy: -117.469432 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -8.096 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -47.675 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -583.610115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750185 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.001 local terms energy: -161.784985 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -571.178508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385339 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.019615 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -568.757232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111267 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.028 local terms energy: -163.978398 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.474 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -552.809672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149584 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.001 local terms energy: -152.429708 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -547.187666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393208 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -156.462 Base-Backbone interact. energy: 0.027 local terms energy: -145.128118 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.354 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -546.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678007 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.005 local terms energy: -150.408835 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -534.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622143 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.007 local terms energy: -162.561592 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -539.241781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455203 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.012 local terms energy: -143.705103 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -529.472489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.472489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625239 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.012 local terms energy: -140.124564 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -44.621 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -511.041299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.267929 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.016 local terms energy: -121.473957 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -578.332405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529362 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.122 local terms energy: -164.770756 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -577.348691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548959 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.162 local terms energy: -169.160842 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -565.147320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647501 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.001 local terms energy: -150.393201 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -559.323362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204109 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.001 local terms energy: -161.410806 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -51.291 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -534.915489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.915489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245880 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.001 local terms energy: -146.683208 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -549.919074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476063 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.183826 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -532.846046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157709 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.000 local terms energy: -138.977727 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.196 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -533.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423428 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.006 local terms energy: -142.557332 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.821 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -515.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.855126 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.033 local terms energy: -133.326528 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -494.339127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.437453 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.146 local terms energy: -136.964363 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -575.649028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895239 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.042 local terms energy: -156.456816 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -49.843 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -572.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278399 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -161.308 Base-Backbone interact. energy: 0.355 local terms energy: -156.213668 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -563.650833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.650833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729079 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.001 local terms energy: -155.735332 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.827 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -557.162657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386115 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.909763 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -547.190567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657982 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.073 local terms energy: -142.503951 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -544.788387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165535 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.015 local terms energy: -154.232163 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -531.517270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.517270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011262 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.161 local terms energy: -150.456728 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -535.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.555994 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.115 local terms energy: -145.389208 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.077 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -506.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348993 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.131 local terms energy: -141.606715 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -45.346 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -499.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521618 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.255 local terms energy: -123.851135 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -578.532781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976613 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.048 local terms energy: -159.204124 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.551326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.157415 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.015 local terms energy: -157.963890 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -558.826461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249577 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.006 local terms energy: -147.389406 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -555.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107515 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -141.137870 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -554.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746827 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.925467 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -541.923448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618539 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.129 local terms energy: -148.127511 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.564 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.626637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.626637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.507394 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.289 local terms energy: -135.503559 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -49.301 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -508.949636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.872050 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -141.832 Base-Backbone interact. energy: 0.296 local terms energy: -134.915786 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -528.852327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144604 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.243 local terms energy: -137.337470 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -509.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.707535 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.002 local terms energy: -138.439377 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.724 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -580.899916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957382 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.002 local terms energy: -161.617818 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -575.706576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874177 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.000 local terms energy: -165.497419 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -571.497099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.895425 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.002 local terms energy: -161.842117 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -566.226589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819090 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.002 local terms energy: -162.842872 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.175 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -553.559882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643053 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.042 local terms energy: -149.115571 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -536.803492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218817 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.002 local terms energy: -141.950361 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -519.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619464 (E_RNA) where: Base-Base interactions energy: -370.335 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.026 local terms energy: -151.258840 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -520.554601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.205091 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.004 local terms energy: -146.351140 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -523.803601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749304 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.015 local terms energy: -146.785535 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -513.242263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309653 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.012 local terms energy: -128.362699 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -580.334383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447995 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.123 local terms energy: -165.016503 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -46.898 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: 199 Temperature: 0.950000 Total energy: -576.949930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111268 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.904725 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -52.360 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: 199 Temperature: 1.000000 Total energy: -558.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086490 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.166 local terms energy: -150.171259 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -559.411878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019042 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.000 local terms energy: -158.277359 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -556.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995193 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.438751 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.517 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -524.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633464 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -138.454 Base-Backbone interact. energy: 0.191 local terms energy: -147.796149 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787821 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.002 local terms energy: -146.816463 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -531.163769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.163769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785006 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -146.315 Base-Backbone interact. energy: 0.200 local terms energy: -145.017519 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.933022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356715 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -141.819 Base-Backbone interact. energy: 5.269 local terms energy: -136.183515 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -517.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287254 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.048 local terms energy: -126.463171 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.153958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416804 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.000 local terms energy: -169.135942 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -51.077 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -577.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011194 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.958494 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -555.422396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760062 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.006 local terms energy: -151.992010 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -50.644 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -550.816674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977077 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.295 local terms energy: -152.663518 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -538.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578142 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.008 local terms energy: -140.780166 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.876140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678841 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.002 local terms energy: -140.770242 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -526.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860681 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.305 local terms energy: -131.213875 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.397 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -523.133621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.133621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.756290 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.049 local terms energy: -146.016129 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -49.232 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -524.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.419458 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.596 local terms energy: -145.476618 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 1.386 (S_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: 200 Temperature: 1.350000 Total energy: -506.023691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880992 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.014 local terms energy: -145.623978 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -584.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261537 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -160.631373 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -576.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090468 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.028 local terms energy: -165.150809 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.825803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093209 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.004 local terms energy: -161.231410 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.586 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -547.273601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476673 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.002 local terms energy: -149.729808 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -45.808 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -551.072646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324800 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.002 local terms energy: -151.028093 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 1.252 (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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -551.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953496 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.281 local terms energy: -152.169404 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -523.797318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319948 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.026 local terms energy: -144.183316 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -518.088729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.088729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788393 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.139 local terms energy: -140.903386 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -531.695492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825939 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.491 local terms energy: -148.254475 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -514.695207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480101 (E_RNA) where: Base-Base interactions energy: -373.995 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.015 local terms energy: -141.573425 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -583.511733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617696 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.042 local terms energy: -168.764470 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -52.575 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.667889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089323 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.848148 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.577 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -567.304034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506405 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.063 local terms energy: -159.400578 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -51.086 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: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -554.558833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144082 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.283 local terms energy: -149.359540 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.700 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -543.920594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406049 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.001 local terms energy: -151.640733 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -546.230668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588812 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.292 local terms energy: -147.949897 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -533.023582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.023582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321770 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.001 local terms energy: -141.265409 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -45.390 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -516.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.080461 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.008 local terms energy: -141.110549 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -521.753593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.533191 (E_RNA) where: Base-Base interactions energy: -375.512 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.016 local terms energy: -149.203260 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -515.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852378 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.008 local terms energy: -145.272208 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.152 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -577.213327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371581 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.000 local terms energy: -162.345798 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -52.130 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -568.984161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688572 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.346 local terms energy: -163.592552 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -565.337818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557952 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.003 local terms energy: -153.145133 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -560.037448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631463 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.001 local terms energy: -156.058240 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.314 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -545.434781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917115 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.376 local terms energy: -148.240562 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.198850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.808226 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.001 local terms energy: -149.727304 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -542.501504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941080 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.004 local terms energy: -151.736466 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -518.755994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438326 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.262 local terms energy: -150.130695 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -45.183 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -510.986547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.986547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.035766 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -142.567 Base-Backbone interact. energy: 1.420 local terms energy: -136.750758 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -497.980196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407786 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -138.829 Base-Backbone interact. energy: 0.369 local terms energy: -124.961208 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -45.572 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -583.391926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313829 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.002 local terms energy: -166.887725 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -576.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070701 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -167.565495 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -565.141433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312948 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.002 local terms energy: -150.629337 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -566.273740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832393 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.014 local terms energy: -156.482576 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -542.164791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413532 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.041 local terms energy: -148.297979 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.249 (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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -532.771847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024180 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.045 local terms energy: -150.767724 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -544.340674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.340674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138227 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.002 local terms energy: -150.609538 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.445 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -529.251633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233183 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.173 local terms energy: -152.291691 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -504.132964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514310 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.003 local terms energy: -128.538892 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -44.406 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -498.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330229 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.019 local terms energy: -124.186556 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -588.820270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953200 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.004 local terms energy: -169.933452 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.738 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -577.840305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385172 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.003 local terms energy: -159.480914 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.678 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -569.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317632 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.006 local terms energy: -151.361813 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -559.489837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570874 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.003 local terms energy: -152.545798 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.832260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.173699 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.185 local terms energy: -150.098589 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.524 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -545.725121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179588 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.009 local terms energy: -157.598375 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -538.191677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.191677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041872 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.003 local terms energy: -141.952698 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -47.438 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -532.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759222 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.008 local terms energy: -140.350961 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -508.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.120047 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.130 local terms energy: -135.849849 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.614 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -500.493938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.851388 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.040 local terms energy: -135.322816 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -581.351449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450648 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.012 local terms energy: -163.649300 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -575.563073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743113 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.013 local terms energy: -163.292859 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -566.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236359 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.001 local terms energy: -152.119726 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.062 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -562.688488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957085 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.316 local terms energy: -152.154038 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -556.371614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537755 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.123 local terms energy: -148.582350 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -554.356091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927185 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.845 local terms energy: -160.399810 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -523.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190747 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.006 local terms energy: -132.772549 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -536.925923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123963 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.004 local terms energy: -139.673842 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -506.036706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.036706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816726 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.030 local terms energy: -122.474727 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -485.521371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.865468 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -128.700 Base-Backbone interact. energy: 0.685 local terms energy: -130.402747 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -575.479814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773118 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.005 local terms energy: -157.902368 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -49.291 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -570.184969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429552 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.473286 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -567.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446811 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.002 local terms energy: -161.469503 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.219 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -562.801682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018818 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.989315 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -546.590944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747852 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.003 local terms energy: -156.071485 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.877685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501336 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.004 local terms energy: -141.167401 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -531.816140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.012998 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -150.582 Base-Backbone interact. energy: 0.208 local terms energy: -143.299264 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -523.628349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846698 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.011 local terms energy: -139.003829 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -516.023957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.547821 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.239 local terms energy: -140.692033 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.595 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -490.061858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.061858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257565 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.004 local terms energy: -129.712059 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -574.092537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269199 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.002 local terms energy: -161.470061 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -572.409789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683232 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.002 local terms energy: -159.435402 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -574.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370917 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.000 local terms energy: -163.067964 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -553.232084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730432 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.149 local terms energy: -160.692592 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.372 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -551.992954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.992954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398560 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.575 local terms energy: -146.092299 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -548.134486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664486 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.043 local terms energy: -147.203024 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -523.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500620 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.598 local terms energy: -141.224268 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.418 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -527.501314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898079 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.002 local terms energy: -143.267440 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -524.318083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672415 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.005 local terms energy: -144.747734 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -493.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959801 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.002 local terms energy: -116.928276 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -45.253 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -578.597678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994773 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.182047 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -571.772396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.772396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.248227 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.001 local terms energy: -158.889484 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.079 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -566.061342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375201 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.122 local terms energy: -156.383025 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.604 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -556.491700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634462 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.000 local terms energy: -148.207452 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -555.880705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527314 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.001 local terms energy: -152.488024 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -550.557064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581456 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.006 local terms energy: -141.854189 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -530.190132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.419760 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.005 local terms energy: -143.357688 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -535.436731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727217 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.001 local terms energy: -133.914004 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.247 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -523.100767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592438 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -143.758 Base-Backbone interact. energy: 0.059 local terms energy: -144.615811 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -47.108 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -490.509470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751357 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.316 local terms energy: -125.785425 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -583.874295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225082 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.002 local terms energy: -161.165583 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -569.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.833911 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.805951 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -563.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514502 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.001 local terms energy: -162.902154 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.935 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -560.867225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420432 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.001 local terms energy: -150.608714 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.822824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253821 (E_RNA) where: Base-Base interactions energy: -401.504 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.122 local terms energy: -152.628194 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -545.747887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180083 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.001 local terms energy: -145.255712 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.895 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -542.237399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502185 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.130 local terms energy: -146.373410 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -47.461 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -535.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097979 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.251 local terms energy: -141.582556 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -530.879765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.879765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.454802 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.022 local terms energy: -148.906999 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -49.180 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -510.926664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.392980 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -133.165 Base-Backbone interact. energy: -0.204 local terms energy: -148.423516 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -46.462 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -587.602575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120583 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.002 local terms energy: -172.038062 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -576.450250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782752 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.001 local terms energy: -161.232534 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -561.561643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959190 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -148.944405 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -561.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.998527 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.002 local terms energy: -150.517337 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.952 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -551.883456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356113 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.001 local terms energy: -146.892761 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -49.556 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -542.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700095 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.001 local terms energy: -140.486688 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -540.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110711 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.001 local terms energy: -152.572504 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.078 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -546.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319889 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.077 local terms energy: -151.637293 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -510.411219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.411219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579111 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.004 local terms energy: -140.969279 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -495.408469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.408469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351363 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -134.224 Base-Backbone interact. energy: 1.149 local terms energy: -128.038059 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -581.762479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090358 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -166.354103 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -574.219706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267238 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.294 local terms energy: -162.163632 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -562.579657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983370 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.005 local terms energy: -156.033167 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -570.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945283 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.798811 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -553.316543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157306 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.542100 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.975 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -543.721365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529702 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.009 local terms energy: -153.109371 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -46.982 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -543.099569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294373 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.239 local terms energy: -144.237022 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.291 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -534.005545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496333 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.009 local terms energy: -147.402031 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.844 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -515.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263241 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -143.608 Base-Backbone interact. energy: 0.419 local terms energy: -132.697926 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -522.646103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.867013 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.010 local terms energy: -135.908096 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -572.467781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186034 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.000 local terms energy: -163.063180 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -561.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735645 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.241 local terms energy: -150.210768 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -576.384443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598170 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.000 local terms energy: -161.324020 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.074 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: 213 Temperature: 1.050000 Total energy: -567.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376971 (E_RNA) where: Base-Base interactions energy: -410.604 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.001 local terms energy: -157.772069 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.111 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -549.404483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794667 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.003 local terms energy: -155.984440 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -552.410194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746213 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.002 local terms energy: -152.625395 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.169 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -545.909422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308851 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.017 local terms energy: -151.274212 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -523.741326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.741326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.342119 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.003 local terms energy: -141.259246 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -516.452914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.068784 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.044 local terms energy: -133.108393 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -520.503830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904585 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.093 local terms energy: -136.128786 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.148 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -579.801688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187099 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -155.832 Base-Backbone interact. energy: 0.070 local terms energy: -167.449003 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -575.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926035 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.628811 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.511 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -569.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399983 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.000 local terms energy: -154.725724 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -570.381864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606079 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.124 local terms energy: -160.018722 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.278 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -551.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955584 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.002 local terms energy: -156.613529 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -531.504823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.925856 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.004 local terms energy: -146.472114 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -530.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575356 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.631 local terms energy: -136.209893 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -538.114198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.589104 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.281 local terms energy: -135.653100 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -514.703024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211982 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.021 local terms energy: -138.764697 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.481 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -497.292000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.292000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.013020 (E_RNA) where: Base-Base interactions energy: -357.379 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.246 local terms energy: -142.388950 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 2.721 (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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -579.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771062 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.011 local terms energy: -160.291401 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.254 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -567.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887247 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.000 local terms energy: -159.459164 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -571.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720883 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.043 local terms energy: -161.948637 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -559.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211683 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.157 local terms energy: -159.773384 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -554.832331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089586 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.002 local terms energy: -152.664978 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -532.428992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.623684 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -130.000788 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -530.909353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095011 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.005 local terms energy: -135.890666 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -520.041163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.041163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452924 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -137.816 Base-Backbone interact. energy: 0.344 local terms energy: -142.985027 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -525.368728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690792 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.012 local terms energy: -142.015194 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -504.030833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.698987 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.005 local terms energy: -136.465684 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -581.863228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981408 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.122 local terms energy: -166.841640 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.876 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -575.885854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031086 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.005 local terms energy: -156.375927 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.087 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -566.571480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762143 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.005 local terms energy: -159.753558 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.616025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057811 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -162.646 Base-Backbone interact. energy: 0.071 local terms energy: -155.228306 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -548.293819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849223 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.044 local terms energy: -153.664778 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -545.406940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745189 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.283 local terms energy: -156.450901 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -537.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.871963 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.022 local terms energy: -151.743085 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.350 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -522.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294318 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.043 local terms energy: -130.383918 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -531.293109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283070 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.006 local terms energy: -145.971112 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -510.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172602 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.042 local terms energy: -145.156493 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -583.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139670 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -166.337619 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -575.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264711 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.012 local terms energy: -157.824397 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -51.037 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -568.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777186 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.787393 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -570.398161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830676 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.001 local terms energy: -157.255930 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.941 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -556.140400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439269 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -143.072386 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.522510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723746 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.342 local terms energy: -151.317494 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.608 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -541.355975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105393 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.242 local terms energy: -154.290109 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.430 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -526.110850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415207 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.004 local terms energy: -142.084801 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.675 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -515.629075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191110 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.001 local terms energy: -143.951412 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -520.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.880274 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.011 local terms energy: -135.092717 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -585.554764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046680 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.083 local terms energy: -165.802340 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -570.639432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165363 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.003 local terms energy: -160.743470 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -565.943721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085946 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.002 local terms energy: -154.733262 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -558.316093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512147 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.001 local terms energy: -146.843481 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -562.543749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893017 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.006 local terms energy: -170.623005 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -553.943324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815939 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.007 local terms energy: -151.024762 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.484 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -534.969031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.232712 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.158 local terms energy: -151.229712 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -539.314848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318668 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.009 local terms energy: -149.483888 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -522.809456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.809456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577145 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.397 local terms energy: -134.613948 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -521.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769910 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.001 local terms energy: -142.072050 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.095 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -583.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071581 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.003 local terms energy: -167.172243 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -569.257675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.257675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524383 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.124 local terms energy: -151.127067 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -563.816283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209268 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.049 local terms energy: -149.634769 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -560.361588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723956 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.001 local terms energy: -157.315369 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.852 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.161742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745951 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.002 local terms energy: -142.591817 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -542.525622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726869 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.002 local terms energy: -144.631889 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.418 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -547.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746893 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.004 local terms energy: -147.163941 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -528.259549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984569 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.242 local terms energy: -137.498716 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -524.585372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.268597 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.006 local terms energy: -136.868943 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.471 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -520.760993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109529 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.008 local terms energy: -133.313978 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.590 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -572.210168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681980 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.015 local terms energy: -156.460785 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -571.853927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186360 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.003 local terms energy: -169.737015 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -563.083419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142855 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -156.244 Base-Backbone interact. energy: 1.081 local terms energy: -159.982760 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.001 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -566.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658717 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.480861 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.883 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -545.926395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244868 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.004 local terms energy: -145.304224 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -546.594960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215206 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.003 local terms energy: -149.616103 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -529.327757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468157 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.003 local terms energy: -144.559612 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.696 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -532.543176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337956 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.014 local terms energy: -142.057684 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.226 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -522.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142587 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.464 local terms energy: -144.215393 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -505.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076095 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.168 local terms energy: -142.994710 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -47.597 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: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -573.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.057620 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.002 local terms energy: -163.335460 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -569.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602708 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.006 local terms energy: -159.404743 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -577.490733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727405 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.515277 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -554.436269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531095 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.001 local terms energy: -144.193114 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.032 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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -559.055803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525693 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.002 local terms energy: -151.433060 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -553.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318104 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.213 local terms energy: -148.091597 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -540.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330191 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.004 local terms energy: -148.414543 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -515.642055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105417 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.017 local terms energy: -138.637410 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -542.062368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539355 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.593 local terms energy: -145.388560 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -516.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049255 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.014 local terms energy: -124.333968 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -581.601855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761707 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -166.078039 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -571.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254857 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.217 local terms energy: -160.895532 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -569.615718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073026 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.002 local terms energy: -164.233755 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -560.835040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805204 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.000 local terms energy: -166.328609 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -553.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752095 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.010 local terms energy: -150.858643 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -537.453263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913871 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.011 local terms energy: -145.469762 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -530.945417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148947 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.242 local terms energy: -139.594699 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.273749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.273749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.844497 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.010 local terms energy: -135.010176 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -50.247 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.104461 (E_RNA) where: Base-Base interactions energy: -362.917 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.005 local terms energy: -135.183202 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -42.346 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -526.925072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357570 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.032 local terms energy: -137.516931 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.585 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -579.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073927 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.332 local terms energy: -166.774349 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -581.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314360 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.041 local terms energy: -169.094535 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.057 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -568.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734663 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.005 local terms energy: -160.539643 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -555.203460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991989 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -145.811039 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -553.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242515 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.009 local terms energy: -149.094370 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -538.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400681 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.000 local terms energy: -153.488172 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -541.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070245 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.004 local terms energy: -158.569994 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -481.175133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899971 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.001 local terms energy: -131.579614 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -519.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168142 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.038 local terms energy: -135.145926 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -46.567 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -505.693592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.474356 (E_RNA) where: Base-Base interactions energy: -358.393 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.000 local terms energy: -148.081467 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.874 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -579.996093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508353 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.001 local terms energy: -162.234983 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.309 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -579.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821026 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.001 local terms energy: -164.940290 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.045 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -572.436517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.436517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673469 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.156 local terms energy: -156.527708 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.913 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -561.287287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661775 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.007 local terms energy: -168.038407 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -536.815215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187996 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.050 local terms energy: -142.577422 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -557.911726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993466 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.267966 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -531.999447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831023 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.003 local terms energy: -141.160322 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -47.714 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -500.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633168 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.003 local terms energy: -133.651169 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 4.930 (S_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: 224 Temperature: 1.300000 Total energy: -529.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.895051 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.007 local terms energy: -148.216659 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -518.333368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.333368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495577 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.001 local terms energy: -137.260665 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -582.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516031 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.576 local terms energy: -169.103453 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -571.674973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020528 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.002 local terms energy: -163.729139 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -566.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766571 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.239 local terms energy: -166.302577 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -562.504954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773977 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.127 local terms energy: -149.332226 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -547.751412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268475 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.281 local terms energy: -151.508049 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.036 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -554.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003715 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.203026 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -531.200480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.765353 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.002 local terms energy: -139.301493 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -48.638 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -533.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.491642 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.009 local terms energy: -154.580788 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.917 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -517.323515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220903 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.003 local terms energy: -136.724063 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -45.120 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -530.742261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.742261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.131457 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.047 local terms energy: -137.091623 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -46.395 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -583.238749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467083 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.240 local terms energy: -166.684575 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -576.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378390 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.008 local terms energy: -165.721474 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -562.082131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382558 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.006 local terms energy: -148.054295 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -50.541 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: 226 Temperature: 1.050000 Total energy: -559.944994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436925 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.002 local terms energy: -159.521697 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -559.481809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500347 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.003 local terms energy: -153.666338 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 1.019 (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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -539.462536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918303 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.013 local terms energy: -146.476292 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -537.020477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219737 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.000 local terms energy: -144.099199 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -530.644004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262161 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.008 local terms energy: -134.882255 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.237 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: 226 Temperature: 1.300000 Total energy: -525.632906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209124 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.001 local terms energy: -145.662502 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -522.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633837 (E_RNA) where: Base-Base interactions energy: -382.669 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.001 local terms energy: -140.963453 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -579.330678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516635 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.002 local terms energy: -161.544877 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.866 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -568.960157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163468 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.244 local terms energy: -159.057476 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -561.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229129 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.006 local terms energy: -150.481744 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -563.555438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812959 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.000 local terms energy: -148.153271 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.473 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -557.234319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290192 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.042 local terms energy: -149.820508 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -49.654 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -544.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173699 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.085 local terms energy: -148.794666 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -531.863494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290168 (E_RNA) where: Base-Base interactions energy: -391.136 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.003 local terms energy: -141.151022 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -535.772256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223064 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.002 local terms energy: -143.866637 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -537.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174840 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.002 local terms energy: -149.906437 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.991 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -505.738677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671916 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.001 local terms energy: -122.139313 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -44.745 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -575.733620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973618 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.001 local terms energy: -160.248060 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -577.373651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813808 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.290 local terms energy: -159.148354 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.095 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -566.419296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.419296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526556 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.004 local terms energy: -167.944099 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -554.852783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984915 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.005 local terms energy: -150.726876 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -547.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189037 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.006 local terms energy: -151.567932 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.129 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -548.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036263 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.012 local terms energy: -152.148338 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -528.045633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250421 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.158 local terms energy: -144.224464 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.473 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -519.801563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.801563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366509 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.001 local terms energy: -150.548725 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -518.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.734655 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.002 local terms energy: -129.161069 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.301 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -513.952035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.952035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672268 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.002 local terms energy: -140.028141 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -586.222356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.254104 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.001 local terms energy: -168.227184 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -576.998591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194839 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.011 local terms energy: -165.923121 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -569.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611671 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.157 local terms energy: -152.887231 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.776 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -553.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204537 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.010 local terms energy: -149.294502 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.688 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873152 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.002 local terms energy: -154.722110 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -536.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184569 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.001 local terms energy: -144.381588 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.357910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.357910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812953 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.001 local terms energy: -142.971645 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.365 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -516.050986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379980 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.054 local terms energy: -137.460672 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -520.607393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.607393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.504019 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.004 local terms energy: -137.929971 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -49.650 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -522.412837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.840758 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.007 local terms energy: -127.328774 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -49.260 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -580.087898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228716 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.003 local terms energy: -165.154696 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -50.716 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -580.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750324 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.004 local terms energy: -163.791527 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -566.098987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761682 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.110 local terms energy: -158.502547 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.834846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553442 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.289 local terms energy: -152.406149 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -549.046405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136744 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -152.711 Base-Backbone interact. energy: 1.128 local terms energy: -151.078269 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.727 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -542.634582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.634582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068495 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.001 local terms energy: -142.212851 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -530.810463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555036 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.011 local terms energy: -138.926870 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -532.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.274860 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.011 local terms energy: -146.895576 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -523.634496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.634496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350804 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.005 local terms energy: -149.840607 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.478 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -507.577361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453848 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.005 local terms energy: -142.298270 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -49.229 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -576.042453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512509 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -162.223 Base-Backbone interact. energy: 0.553 local terms energy: -157.566464 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -564.498511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721956 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.364 local terms energy: -155.912051 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -577.523211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997024 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.002 local terms energy: -162.476992 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.359 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -552.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095500 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.001 local terms energy: -147.382806 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.870 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -553.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371325 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.002 local terms energy: -155.407951 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -536.619354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.619354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051653 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -155.323 Base-Backbone interact. energy: 3.258 local terms energy: -148.239877 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -51.305 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -534.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670844 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.004 local terms energy: -148.325906 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -522.959704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081670 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -144.811 Base-Backbone interact. energy: 0.945 local terms energy: -139.285424 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -497.231888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490242 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.074 local terms energy: -127.171665 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -498.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.282147 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.392 local terms energy: -132.491359 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.498 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -578.122012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338025 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.044 local terms energy: -169.182803 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -575.402572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575472 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.003 local terms energy: -164.072403 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -557.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294648 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.001 local terms energy: -153.181298 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -556.288235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594377 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.006 local terms energy: -144.733564 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -551.129271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656779 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.001 local terms energy: -150.529274 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -541.820382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.820382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260610 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.213 local terms energy: -147.531489 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -539.649566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217178 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.001 local terms energy: -150.142086 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.514 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -529.582016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406891 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.007 local terms energy: -139.729034 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -511.637548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.637548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.780045 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.024 local terms energy: -118.389513 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -506.582783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.582783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459590 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.031 local terms energy: -139.800014 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -573.177741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405531 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.001 local terms energy: -160.341871 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -572.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495752 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.004 local terms energy: -153.109857 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.935 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -577.450489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776296 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.293 local terms energy: -164.052875 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -559.191579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548846 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.009 local terms energy: -156.659471 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -559.626687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816657 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.003 local terms energy: -157.818354 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -562.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279630 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.283 local terms energy: -158.263364 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.649 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -539.712269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436133 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.006 local terms energy: -150.209752 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -505.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175716 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.063 local terms energy: -127.743160 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -533.743219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013204 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.005 local terms energy: -137.820450 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -494.274339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910617 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.006 local terms energy: -131.851474 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -48.749 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -576.196541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687785 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -154.165 Base-Backbone interact. energy: 0.069 local terms energy: -167.345451 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.399 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -569.465473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610758 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.010 local terms energy: -160.196954 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -564.654053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736596 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -145.674137 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.437 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -552.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795585 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.646318 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -552.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127131 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.926257 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -554.858921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438568 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.252 local terms energy: -146.418362 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -509.363904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985033 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.048 local terms energy: -136.074207 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -523.886846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277862 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.046 local terms energy: -137.640114 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.170017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.170017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633426 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.005 local terms energy: -129.738569 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -47.367 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -504.581468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.581468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.676664 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.160 local terms energy: -133.723445 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -43.617 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -573.385405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797165 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.352165 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.375 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -574.480482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.480482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067033 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.001 local terms energy: -160.863051 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -563.034314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526201 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.043 local terms energy: -154.912085 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -565.288254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752582 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -160.871251 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -552.180445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806375 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.217 local terms energy: -153.302273 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -555.206511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531605 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.097 local terms energy: -151.781554 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -44.947 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -531.594495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.315403 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.005 local terms energy: -141.814549 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -525.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641126 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.008 local terms energy: -140.484486 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.288 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -523.138114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533597 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.001 local terms energy: -130.290882 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -499.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.311179 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.001 local terms energy: -126.019833 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.643 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -578.704766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337366 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -162.170583 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -584.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202901 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.000 local terms energy: -168.887649 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.322 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -565.479409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028601 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.003 local terms energy: -160.229152 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.221 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -565.652860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953914 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.339379 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -548.069465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304187 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.000 local terms energy: -153.384390 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.162540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288305 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.124 local terms energy: -139.571174 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -529.604012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293645 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.315 local terms energy: -148.229096 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -520.004620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.004620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784290 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.002 local terms energy: -145.801516 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -518.086192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.423607 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.020 local terms energy: -149.059237 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.421 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -509.854949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.854949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605380 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.010 local terms energy: -131.525541 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -583.178922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434331 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.162 local terms energy: -163.614574 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -572.611702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030310 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.197 local terms energy: -158.317825 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -561.028119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895870 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.003 local terms energy: -158.863978 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.279 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -569.777297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599382 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.000 local terms energy: -161.391310 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -542.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.096055 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.007 local terms energy: -150.993955 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -541.312971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970770 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.615 local terms energy: -148.177970 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.576 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -541.706784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437410 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.004 local terms energy: -139.488612 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -531.953252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.953252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487676 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.001 local terms energy: -140.732961 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -513.924663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.924663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567810 (E_RNA) where: Base-Base interactions energy: -383.662 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.003 local terms energy: -130.990934 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -499.736833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.736833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548713 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -142.832 Base-Backbone interact. energy: 0.330 local terms energy: -130.186066 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -575.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032243 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.413 local terms energy: -167.922953 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.954 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -574.236001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328826 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.004 local terms energy: -168.125509 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.904 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -565.987665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089817 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.158 local terms energy: -154.415198 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -555.645457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957307 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.003 local terms energy: -157.139426 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.227 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: 238 Temperature: 1.100000 Total energy: -552.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482996 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -153.455 Base-Backbone interact. energy: -1.219 local terms energy: -162.009378 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -532.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963334 (E_RNA) where: Base-Base interactions energy: -388.267 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.014 local terms energy: -144.682348 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -46.704 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -524.729218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.729218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309495 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.250 local terms energy: -140.011439 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -47.236 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: 238 Temperature: 1.250000 Total energy: -530.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064475 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.003 local terms energy: -143.814795 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -526.026637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.026637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770715 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.000 local terms energy: -146.392422 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -479.191910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.191910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224180 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.427 local terms energy: -129.950650 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -587.346991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488540 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.000 local terms energy: -168.907216 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -51.244 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -570.467699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791446 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.003 local terms energy: -157.920630 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -574.725537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940338 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.593 local terms energy: -155.732675 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -565.675656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.675656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087864 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -155.898 Base-Backbone interact. energy: 0.143 local terms energy: -166.474876 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.642578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788887 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.042 local terms energy: -140.110053 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -541.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283957 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.001 local terms energy: -147.240286 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -526.327216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.567732 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.002 local terms energy: -140.499810 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.435 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -546.790826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586113 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.251 local terms energy: -151.169589 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -49.309 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.653265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599710 (E_RNA) where: Base-Base interactions energy: -368.035 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.010 local terms energy: -131.541174 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -480.725517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964745 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.124 local terms energy: -115.591881 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -582.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686325 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.001 local terms energy: -162.578717 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -563.394976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970841 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.243 local terms energy: -154.000770 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -569.103232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577489 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.353149 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.851 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -568.012257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569072 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.239 local terms energy: -153.398463 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -554.619649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159102 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.002 local terms energy: -158.332247 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -532.391841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.269495 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.246 local terms energy: -146.149088 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -539.105723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733444 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.619 local terms energy: -148.106048 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -523.930163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.930163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283493 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -140.630 Base-Backbone interact. energy: 0.147 local terms energy: -146.076473 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -502.730297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.070205 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.004 local terms energy: -115.170758 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -49.785 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -504.988453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467429 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.340 local terms energy: -131.183482 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -577.777290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089908 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.002 local terms energy: -163.132663 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.208 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -570.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982109 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.020 local terms energy: -148.144438 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -557.190439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529739 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.426 local terms energy: -145.233029 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -565.841499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171722 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.008 local terms energy: -162.933161 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -552.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874766 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.248 local terms energy: -161.035143 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.978 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -529.587105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916741 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.016 local terms energy: -151.499455 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -47.994 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -536.879238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659671 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.032 local terms energy: -147.207066 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -523.056407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126161 (E_RNA) where: Base-Base interactions energy: -389.100 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.001 local terms energy: -134.024821 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -50.038 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -507.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331954 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.076 local terms energy: -137.750490 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -46.811 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -505.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532045 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.239 local terms energy: -126.985391 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -577.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030981 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.002 local terms energy: -163.292225 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -580.700382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961712 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.002 local terms energy: -167.709216 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -568.801715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960439 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.001 local terms energy: -160.269446 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -562.372626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463360 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.014 local terms energy: -158.848932 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.180191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834429 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.201 local terms energy: -157.005382 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -543.961869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918272 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.141 local terms energy: -151.472109 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.980 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.063974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.063974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835535 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.149 local terms energy: -136.733658 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -533.763993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.763993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518015 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.003 local terms energy: -152.452422 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -50.144 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -513.028256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748568 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -143.941 Base-Backbone interact. energy: 0.732 local terms energy: -139.504368 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -512.022171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.022171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637650 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.002 local terms energy: -126.938436 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -48.493 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -578.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809484 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -153.947444 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.414 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -576.466650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748295 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.002 local terms energy: -163.228786 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -571.149707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370295 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.000 local terms energy: -162.940790 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -560.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137723 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.575 local terms energy: -161.663206 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.548 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -551.823546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395145 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.201 local terms energy: -149.106967 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -533.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.698442 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.182 local terms energy: -146.715414 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.446 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -523.234056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.234056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432763 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.007 local terms energy: -128.596652 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -524.946833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249351 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -143.176 Base-Backbone interact. energy: 0.478 local terms energy: -144.081769 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -508.291092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.968622 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.006 local terms energy: -129.278505 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -43.917 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -490.660177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804304 (E_RNA) where: Base-Base interactions energy: -365.952 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.010 local terms energy: -125.842015 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.958 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -582.513784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789152 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.004 local terms energy: -165.645389 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -577.621256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772796 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.280 local terms energy: -160.317381 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -569.956689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221984 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.043 local terms energy: -155.000296 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -52.141 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -570.432988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828865 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.000 local terms energy: -163.168585 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -559.524651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132432 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.000 local terms energy: -160.785607 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.100 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.235188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.235188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294370 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.008 local terms energy: -154.086677 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -503.563216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.563216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.460727 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.021 local terms energy: -131.370564 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -525.125084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.038499 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.005 local terms energy: -135.738384 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -49.086 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -496.380806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986114 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.004 local terms energy: -127.797888 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -501.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301619 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.210 local terms energy: -133.953442 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -583.089311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473983 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.001 local terms energy: -167.251113 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.436 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -575.270038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926701 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.123 local terms energy: -161.448602 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -570.758677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172416 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.012 local terms energy: -162.899788 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.754764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082325 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.002 local terms energy: -151.359977 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -50.353 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -557.166667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282043 (E_RNA) where: Base-Base interactions energy: -398.767 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.001 local terms energy: -159.514296 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -542.384283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245123 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.015 local terms energy: -144.700196 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -524.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024828 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.001 local terms energy: -134.179190 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -523.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508874 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.037 local terms energy: -128.469553 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -524.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.084523 (E_RNA) where: Base-Base interactions energy: -393.589 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.035 local terms energy: -131.459958 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.226 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -502.065083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250665 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.173 local terms energy: -127.137386 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -581.841362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987361 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.435083 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.847 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -575.729673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129040 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.003 local terms energy: -154.479538 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.134 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -569.772117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184438 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -155.983534 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -553.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329609 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.125 local terms energy: -145.888237 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -558.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138710 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.007 local terms energy: -152.380624 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -547.285822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466532 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.013 local terms energy: -143.264355 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.090555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331742 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.003 local terms energy: -141.630933 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -505.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507409 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.252 local terms energy: -137.612979 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -45.821 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -517.216590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.251528 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.003 local terms energy: -138.096156 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -502.732979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370178 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.203 local terms energy: -123.632930 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -579.997711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600497 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.047 local terms energy: -163.070056 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.064 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -569.708325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155123 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.576 local terms energy: -160.109223 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -557.745632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.597355 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.142 local terms energy: -158.605928 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.536 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -564.640696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942427 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.123 local terms energy: -148.941891 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -551.672858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296482 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.213 local terms energy: -152.069583 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -540.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395943 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.013 local terms energy: -146.950940 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -535.469803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730941 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.026 local terms energy: -154.779965 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -519.937032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476989 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.000 local terms energy: -149.922650 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -519.132055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628001 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.002 local terms energy: -137.702442 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -45.535 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -507.296273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.296273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552908 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.048 local terms energy: -129.764548 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -43.038 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -574.734837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259673 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.052 local terms energy: -155.780386 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -48.933 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -580.069927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257226 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.002 local terms energy: -165.050745 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -583.560762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707654 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.123 local terms energy: -163.385595 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -569.470269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969950 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.001 local terms energy: -156.578636 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.579 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -551.185358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408552 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -144.772389 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -536.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525198 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.241 local terms energy: -141.608077 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -546.054704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.315080 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.422 local terms energy: -152.386489 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -529.685658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668447 (E_RNA) where: Base-Base interactions energy: -380.092 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.156 local terms energy: -152.237066 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -519.174590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.174590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.433935 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.065 local terms energy: -120.022937 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -47.975 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -517.474114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512645 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.001 local terms energy: -142.730858 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -593.580435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667288 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.002 local terms energy: -171.416511 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -571.332204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641772 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.000 local terms energy: -159.746797 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -573.983614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276875 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.122 local terms energy: -162.856039 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -564.595885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783498 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.000 local terms energy: -158.650546 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -554.010690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776620 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.005 local terms energy: -152.702186 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -539.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.789885 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.073 local terms energy: -157.599930 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.096 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -545.626758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.119116 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.007 local terms energy: -151.346491 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -525.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775738 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.002 local terms energy: -138.265907 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.205 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -509.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921547 (E_RNA) where: Base-Base interactions energy: -369.189 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.002 local terms energy: -145.475639 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -515.267921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.267921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638069 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.008 local terms energy: -131.401291 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -45.234 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -585.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712775 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.001 local terms energy: -166.822681 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.552 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -573.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532360 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -149.622078 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -569.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862392 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.291 local terms energy: -164.132515 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -547.323883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215143 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.578 local terms energy: -143.335550 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -553.240215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642012 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.004 local terms energy: -157.819974 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -545.182726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582959 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.197 local terms energy: -149.132961 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.372 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -547.369066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.167627 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.156 local terms energy: -147.958281 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -526.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430455 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.043 local terms energy: -141.906378 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -518.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777080 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.007 local terms energy: -138.501260 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -499.037230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208859 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.006 local terms energy: -123.762510 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.963250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336352 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.001 local terms energy: -171.499635 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -50.849 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -576.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607895 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.004 local terms energy: -161.732809 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -550.902890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039399 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.003 local terms energy: -142.552145 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -45.289 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -553.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359358 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.003 local terms energy: -152.698195 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -543.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827863 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.041 local terms energy: -149.037271 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -545.364440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575507 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.002 local terms energy: -143.110211 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -536.400800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059430 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.000 local terms energy: -158.735208 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -539.464288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.464288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280359 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.005 local terms energy: -139.373850 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -49.004 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -534.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034148 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.000 local terms energy: -140.430393 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -514.301063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856095 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.013 local terms energy: -133.775912 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -591.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756086 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.043 local terms energy: -174.394669 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -573.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599543 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.001 local terms energy: -151.452509 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -559.198431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725603 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.002 local terms energy: -155.829816 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -558.172578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390357 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.239 local terms energy: -151.489372 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -556.678229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570802 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.004 local terms energy: -154.441854 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.923 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -542.702183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102480 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.014 local terms energy: -144.942767 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.253 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -547.672932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371145 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.003 local terms energy: -146.198263 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.460 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -535.053015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305102 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.002 local terms energy: -135.214738 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -524.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459756 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.157 local terms energy: -126.917404 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -518.832819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.623607 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.023 local terms energy: -133.084829 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -584.263475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554740 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.002 local terms energy: -165.566858 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -572.872834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096859 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.000 local terms energy: -159.083919 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -562.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.944357 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.010 local terms energy: -163.392162 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -557.854139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129672 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.001 local terms energy: -153.733506 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -554.148628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716448 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.010 local terms energy: -155.717105 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -544.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235953 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.001 local terms energy: -143.197238 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -47.741 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -521.235033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.235033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473263 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.123 local terms energy: -134.065370 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -542.015471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.697754 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -154.203529 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -505.159251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238769 (E_RNA) where: Base-Base interactions energy: -376.833 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.045 local terms energy: -129.360964 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -44.782 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -504.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561977 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.006 local terms energy: -127.034135 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -579.332765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657760 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.003 local terms energy: -162.566295 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -572.228313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421416 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.482347 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.923 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -571.675816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071678 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.124 local terms energy: -161.485374 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -556.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641041 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -156.054 Base-Backbone interact. energy: 1.559 local terms energy: -154.072235 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -557.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606284 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.004 local terms energy: -155.097373 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -543.767394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759029 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.003 local terms energy: -154.436370 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -544.366755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798192 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.293 local terms energy: -146.188477 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -521.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667375 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.054 local terms energy: -143.284068 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.806 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -525.710069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449840 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.006 local terms energy: -141.906516 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -525.598277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109932 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.001 local terms energy: -139.192946 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -578.975770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115157 (E_RNA) where: Base-Base interactions energy: -419.504 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -159.609476 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -48.858 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -572.587542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010700 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.694872 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -561.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892681 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.347718 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -568.382478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463382 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.001 local terms energy: -155.044156 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -554.941433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406425 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.012 local terms energy: -154.498591 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -548.757641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.757641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126064 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.001 local terms energy: -146.249457 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -541.527246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270415 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.025 local terms energy: -143.347137 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.782 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -521.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721613 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -147.244 Base-Backbone interact. energy: 0.512 local terms energy: -139.979855 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -523.111528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524494 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.004 local terms energy: -138.530611 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -500.276975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659354 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.489 local terms energy: -132.373854 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -44.557 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -581.596910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832201 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.084731 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -572.378125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650671 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.156 local terms energy: -157.158625 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -568.921304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053620 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.303231 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -554.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324386 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.006 local terms energy: -146.826586 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -553.550053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989259 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.004 local terms energy: -152.724968 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -549.991722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275395 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.002 local terms energy: -155.600260 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -539.299423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628033 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.282 local terms energy: -152.699687 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -523.714162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670430 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.132 local terms energy: -141.148602 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.956 (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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -518.869888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.869888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831069 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.043 local terms energy: -148.720640 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -512.832727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468212 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.001 local terms energy: -128.093045 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -44.379 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -575.582258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.904348 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.000 local terms energy: -161.087861 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -573.980062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274719 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -155.015198 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.699 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -558.181190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.181190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677971 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.006 local terms energy: -147.899043 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -555.818791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272260 (E_RNA) where: Base-Base interactions energy: -399.708 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.002 local terms energy: -156.561960 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -549.623989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.228544 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.002 local terms energy: -147.418244 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -546.785963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.305803 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.003 local terms energy: -152.445699 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.392 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -534.891309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721137 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.575 local terms energy: -152.991927 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.341 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -523.502336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435696 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.004 local terms energy: -146.810672 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -513.392332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.392332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.188955 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.017 local terms energy: -143.126103 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -517.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207628 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.002 local terms energy: -134.058431 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.535 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -584.327508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482560 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.041 local terms energy: -167.950732 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -573.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183323 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.610223 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -563.880844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998317 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -158.286799 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -549.278708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905980 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.809 local terms energy: -157.601316 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -549.194373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295123 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.098 local terms energy: -144.372801 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -539.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660748 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.446 local terms energy: -149.934515 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.949 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -545.930771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240916 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.128 local terms energy: -146.995608 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -530.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869710 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.004 local terms energy: -138.364281 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.841 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -520.282120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874320 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.195 local terms energy: -141.578800 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -46.867 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -504.345703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.776505 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.003 local terms energy: -128.646317 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.921 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -576.130086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689154 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.042 local terms energy: -156.318962 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -578.056070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121908 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.002 local terms energy: -154.076566 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -563.852180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201439 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.014 local terms energy: -161.335859 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -563.683025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894945 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.008 local terms energy: -164.683890 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -542.434094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862181 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.004 local terms energy: -142.503826 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -535.367048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626870 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.268939 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -545.036803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751536 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.002 local terms energy: -150.268778 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.694 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -532.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430226 (E_RNA) where: Base-Base interactions energy: -395.964 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.362 local terms energy: -136.104069 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -527.747917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.033724 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.047 local terms energy: -134.179224 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -515.444942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284571 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.158 local terms energy: -137.268632 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -583.500315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844159 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -168.137216 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.665 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -565.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015473 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.006 local terms energy: -163.811248 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -565.540004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030119 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.002 local terms energy: -157.249494 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -567.521873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985537 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.004 local terms energy: -161.513251 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -549.649532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907226 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.001 local terms energy: -148.397611 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.034 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -545.613066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867246 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.495435 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -535.139096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.635919 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.003 local terms energy: -152.076181 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -533.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910851 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.004 local terms energy: -141.281738 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.407 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -526.391832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.565586 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.142 local terms energy: -137.805847 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.692 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -507.995419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012771 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.293 local terms energy: -127.700057 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -581.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265441 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.006 local terms energy: -159.368633 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.196 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -568.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185342 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.162529 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -557.534526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889300 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.044 local terms energy: -157.501013 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -554.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600836 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.001 local terms energy: -154.685337 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -562.225389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828003 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.000 local terms energy: -153.652402 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -539.844384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834587 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.002 local terms energy: -147.557284 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.910 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.067902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246414 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.002 local terms energy: -148.702697 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -531.346356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944288 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.030 local terms energy: -143.359293 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.263 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -508.865397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.865397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.169531 (E_RNA) where: Base-Base interactions energy: -377.371 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.052 local terms energy: -131.746218 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.695 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -503.918793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.918793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683066 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.085 local terms energy: -134.704647 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.068 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -576.994323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887249 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.001 local terms energy: -160.782778 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.897 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -583.572174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080496 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.002 local terms energy: -168.841952 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -557.234139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597827 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.246933 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -552.783275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244650 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.008 local terms energy: -142.064320 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -51.705 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -556.255132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540404 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.280 local terms energy: -151.093933 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -546.438441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977121 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.416 local terms energy: -156.302729 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -535.595120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.331947 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.004 local terms energy: -146.057934 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -521.799145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.799145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856496 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.003 local terms energy: -142.602564 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.874 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -520.038528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.038528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.809220 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.002 local terms energy: -143.834619 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -516.833143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.833143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876718 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.638 local terms energy: -128.215637 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -571.544644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849467 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.000 local terms energy: -155.122056 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -560.233541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239134 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.003 local terms energy: -158.835592 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.325 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -563.660988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071531 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.129 local terms energy: -159.549795 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -554.797291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002930 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.001 local terms energy: -146.169812 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -553.931600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746344 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.324096 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.815 (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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -536.661204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.661204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234181 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.046 local terms energy: -142.715217 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -532.801829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000188 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.005 local terms energy: -142.605436 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -522.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968867 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.009 local terms energy: -129.018934 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -523.824108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.824108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.101579 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.002 local terms energy: -132.083243 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -493.395528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634043 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.024 local terms energy: -115.624261 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -588.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632713 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.000 local terms energy: -168.510566 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -570.977492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489037 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.004 local terms energy: -163.381774 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.743550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867592 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.007 local terms energy: -146.584286 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -567.096026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367114 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.029 local terms energy: -164.004641 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -559.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595588 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.972890 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -543.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394705 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.100 local terms energy: -148.942327 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -552.745985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361588 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.001 local terms energy: -150.582014 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -519.628469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289903 (E_RNA) where: Base-Base interactions energy: -377.133 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.061 local terms energy: -143.095887 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -519.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972223 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.018 local terms energy: -130.485923 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -512.166421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597505 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.006 local terms energy: -125.180731 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -46.594 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -586.634929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715454 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.385866 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -572.090895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576775 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -160.483512 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.741 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: 265 Temperature: 1.000000 Total energy: -562.611157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001015 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.123 local terms energy: -159.746381 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.554 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -551.337599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688071 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.215 local terms energy: -145.055333 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -549.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495592 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.005 local terms energy: -146.513119 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -537.416893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.416893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813342 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.006 local terms energy: -136.485076 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -533.731011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110066 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.002 local terms energy: -149.551427 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -519.142167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307680 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.004 local terms energy: -132.184346 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -48.210 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -536.565385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961571 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.001 local terms energy: -130.641912 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -497.672276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618636 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -137.791 Base-Backbone interact. energy: 1.150 local terms energy: -127.401171 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -587.732014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743512 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.000 local terms energy: -163.890229 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.011 (S_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: -576.467040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864029 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -162.921140 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.068 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -561.337744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513964 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.238 local terms energy: -155.800798 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -557.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729160 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.059 local terms energy: -149.626241 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -538.885015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.885015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329582 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.002 local terms energy: -152.052841 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -565.641338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149108 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.676010 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -538.686031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025725 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.976243 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -515.505537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161724 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.012 local terms energy: -130.914096 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -43.440 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -529.700052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337535 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.122 local terms energy: -150.180231 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -479.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.803947 (E_RNA) where: Base-Base interactions energy: -355.708 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.285 local terms energy: -128.893953 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -577.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216830 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.423039 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.054 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -573.891236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530237 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.289 local terms energy: -166.875978 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.441 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -561.103425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620751 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -156.073864 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -553.760977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245374 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.575 local terms energy: -155.626534 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -548.275545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488901 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.018 local terms energy: -145.974854 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -556.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818598 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.042 local terms energy: -150.909553 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -536.568234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376953 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.002 local terms energy: -158.411490 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -526.915473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.915473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725990 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.002 local terms energy: -148.939708 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -501.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356474 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.008 local terms energy: -125.638816 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -472.583155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.583155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589714 (E_RNA) where: Base-Base interactions energy: -345.792 where: short stacking energy: -126.733 Base-Backbone interact. energy: 1.013 local terms energy: -130.152577 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -577.806787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502981 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.003 local terms energy: -165.710167 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.782 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -577.896446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065174 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -158.686463 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -563.123491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307488 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.002 local terms energy: -154.957106 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -558.954971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383760 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.002 local terms energy: -157.653745 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -559.830740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056289 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.260785 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -542.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167521 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.002 local terms energy: -157.148070 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -536.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954929 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.001 local terms energy: -150.690991 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -520.609961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.066790 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.005 local terms energy: -138.558338 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -532.233427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671114 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.002 local terms energy: -137.484723 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.020 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -481.733577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.733577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218510 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.292 local terms energy: -139.080919 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -582.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703730 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.122 local terms energy: -173.442769 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -570.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474161 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.280 local terms energy: -163.793095 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -570.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828518 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.011 local terms energy: -159.684909 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -560.156340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290429 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.001 local terms energy: -147.592759 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -551.472010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083112 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.603896 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -538.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833066 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.001 local terms energy: -141.926709 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -542.145627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.699967 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.290 local terms energy: -152.224006 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.052 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -523.189019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823270 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.001 local terms energy: -137.082631 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -510.578419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.194061 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.251 local terms energy: -145.850289 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -497.613244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113728 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.297 local terms energy: -133.085652 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -580.577268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879167 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.001 local terms energy: -165.488721 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -568.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158433 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.326 local terms energy: -156.929410 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -560.833977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094042 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.000 local terms energy: -154.720681 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -564.856127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027052 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.002 local terms energy: -162.681461 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -563.077848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335036 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.006 local terms energy: -164.108325 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -547.669770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.669770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.007807 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.125 local terms energy: -147.838961 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -541.805075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865982 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.590 local terms energy: -143.723434 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -50.283 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -529.082201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593184 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.047 local terms energy: -145.240529 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -511.808304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.265859 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.143 local terms energy: -142.131567 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -519.413668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.584956 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.009 local terms energy: -138.225412 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -580.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169990 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.008 local terms energy: -162.234711 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -569.752338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.752338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882254 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.000 local terms energy: -155.422148 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -566.995669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435013 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.018 local terms energy: -153.501223 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -575.149778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713245 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.000 local terms energy: -160.454505 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -49.764 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -550.887329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.201703 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.122 local terms energy: -157.905854 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -547.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638051 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.474 local terms energy: -155.167352 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -535.423352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.226104 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.010 local terms energy: -138.279705 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -536.296488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088352 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.010 local terms energy: -140.797711 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.419903 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -131.286 Base-Backbone interact. energy: 1.778 local terms energy: -125.787154 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -492.487291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044786 (E_RNA) where: Base-Base interactions energy: -345.733 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.042 local terms energy: -148.270047 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -581.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065128 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.028 local terms energy: -169.598628 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -47.882 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -569.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526007 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.002 local terms energy: -159.495493 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -569.751952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505953 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.030233 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.827 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -563.713477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745756 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.542638 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -554.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611166 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.050 local terms energy: -151.347064 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.657 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: 272 Temperature: 1.150000 Total energy: -554.580572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484457 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.000 local terms energy: -158.649645 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -541.853163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359579 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.002 local terms energy: -150.390030 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.891 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -538.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705588 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.044 local terms energy: -146.141901 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.877 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -530.581782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795993 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.004 local terms energy: -152.092447 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -489.357125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.101815 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.343 local terms energy: -143.294794 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -576.065195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363430 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -155.149 Base-Backbone interact. energy: 1.032 local terms energy: -165.600331 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -578.309183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623005 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.004 local terms energy: -166.121593 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -570.647462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210054 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.001 local terms energy: -159.715696 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.811 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -558.390344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946599 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.003 local terms energy: -158.339251 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -554.279131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770141 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.324 local terms energy: -152.327241 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.649 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -542.917694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229996 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.150 local terms energy: -147.154594 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -537.592210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557340 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.006 local terms energy: -155.200637 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.473 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703764 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.312 local terms energy: -147.566115 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -520.083485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.627293 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.157 local terms energy: -137.572613 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -48.570 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -490.922728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.942683 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.174 local terms energy: -135.904922 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -584.999480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320189 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.001 local terms energy: -167.795995 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -564.157532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361670 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.008 local terms energy: -156.377574 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -572.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847046 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.004 local terms energy: -160.726382 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -572.104550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586379 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.151337 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.323 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -565.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359369 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.002 local terms energy: -150.997305 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.872 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -543.064208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.404967 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.012 local terms energy: -151.128363 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.362831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740896 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.029 local terms energy: -153.336524 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -535.342080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.020758 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.000 local terms energy: -141.925406 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -510.964270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455089 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -145.249 Base-Backbone interact. energy: 1.537 local terms energy: -128.096774 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -531.021086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287481 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.066 local terms energy: -138.462473 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -578.302437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740440 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.004 local terms energy: -160.599244 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -52.686 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -579.899132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020102 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.495003 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -565.595420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662792 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.009 local terms energy: -150.001619 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.911 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -558.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126046 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.295 local terms energy: -157.594164 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -554.619271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793729 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.474510 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -542.452694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.887663 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.004 local terms energy: -148.034969 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.730844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.730844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815114 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.014 local terms energy: -144.094664 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.643 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -530.156551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128007 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.058 local terms energy: -146.460911 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -518.933338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027494 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.094 local terms energy: -129.079267 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -518.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.736053 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.413 local terms energy: -149.926015 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -48.877 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -583.607643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392889 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.011 local terms energy: -169.756489 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -583.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899945 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.001 local terms energy: -174.226170 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -562.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767215 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.004 local terms energy: -161.810831 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -565.464878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007627 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.000 local terms energy: -159.064274 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -551.007751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.413496 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.287 local terms energy: -151.759576 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -541.633391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.926371 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.001 local terms energy: -147.935390 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -49.725 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -529.590658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.060794 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.001 local terms energy: -149.479757 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -528.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.376121 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.004 local terms energy: -151.303966 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.477 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -535.786187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221146 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.056 local terms energy: -142.169842 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -502.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.703196 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -149.279 Base-Backbone interact. energy: 1.229 local terms energy: -114.497611 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -576.865967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317817 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.005 local terms energy: -163.746520 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -568.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059007 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.123 local terms energy: -158.773383 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -576.867402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207092 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.406262 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -546.744447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043570 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.006 local terms energy: -143.148757 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -552.357089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817754 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.003 local terms energy: -149.313844 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -544.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032309 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.282 local terms energy: -145.738864 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.818 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -541.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.656318 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.004 local terms energy: -145.653201 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -534.934152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320504 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.002 local terms energy: -148.666995 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 1.386 (S_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: 277 Temperature: 1.300000 Total energy: -530.349837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042603 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.609 local terms energy: -147.879291 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.328 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -511.040778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939261 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.163 local terms energy: -143.287101 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -575.017501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230163 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.003 local terms energy: -159.363440 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -579.864695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057699 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.002 local terms energy: -160.333425 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -560.264993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.264993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508624 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.109333 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -45.909 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -570.828332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047396 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.419 local terms energy: -155.949414 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -557.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048100 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.030 local terms energy: -159.039257 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -537.464643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.464643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731269 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.006 local terms energy: -138.165331 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -534.116945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522467 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.001 local terms energy: -137.236695 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -528.193362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078280 (E_RNA) where: Base-Base interactions energy: -386.746 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.005 local terms energy: -143.326681 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -520.249420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.249420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.748473 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.019 local terms energy: -134.508074 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.827 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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -507.319449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480300 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.202 local terms energy: -138.683083 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -572.135460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220696 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.242158 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -570.009621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389586 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -161.411527 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -566.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918049 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -154.476513 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -560.813922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036201 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.006 local terms energy: -155.073465 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.670 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -555.337016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889956 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.001 local terms energy: -148.764671 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -542.407806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.677469 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.012 local terms energy: -143.430836 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -49.563 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -536.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617361 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.012 local terms energy: -156.651785 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -523.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643712 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.001 local terms energy: -126.327132 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -523.020634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.020634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630760 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.030 local terms energy: -138.390237 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -499.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348821 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.002 local terms energy: -124.808994 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -41.242 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -573.817825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966483 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.005 local terms energy: -155.280895 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -578.672270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906913 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.002 local terms energy: -168.148982 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -563.891440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075839 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.157 local terms energy: -157.376563 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -564.369770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637636 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -160.628357 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.628 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -547.670454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782805 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.000 local terms energy: -142.143312 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.836 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -549.595338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.228734 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -147.268 Base-Backbone interact. energy: -1.169 local terms energy: -152.727291 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -526.638511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089828 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.018 local terms energy: -146.215704 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -517.189691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.189691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585399 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.004 local terms energy: -147.074920 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -525.995749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.995749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435758 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.576 local terms energy: -140.018122 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -505.627247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.627247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579248 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.005 local terms energy: -128.512057 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -575.132490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189205 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.150365 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -570.928781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124684 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.281 local terms energy: -161.997453 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -569.485447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712762 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.024 local terms energy: -158.518774 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -556.382267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670151 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.090 local terms energy: -149.814487 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.404 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -560.532942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871522 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.000 local terms energy: -152.254889 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -541.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995991 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.000 local terms energy: -158.488426 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -526.334300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.732973 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -142.254 Base-Backbone interact. energy: 1.001 local terms energy: -146.151075 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -527.590696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.590696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.704102 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -146.397 Base-Backbone interact. energy: 0.151 local terms energy: -147.653593 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -541.904253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555051 (E_RNA) where: Base-Base interactions energy: -398.225 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.001 local terms energy: -144.329378 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -50.005 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -504.507229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.507229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575626 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.014 local terms energy: -131.716733 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -569.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143589 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.341427 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.064 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: 282 Temperature: 0.950000 Total energy: -565.472519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198062 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.574 local terms energy: -165.523571 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.944 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: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -562.265207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667558 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.048 local terms energy: -151.800568 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.100 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -561.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970680 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.032 local terms energy: -162.413566 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -558.846585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073027 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.280 local terms energy: -148.925517 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -537.523212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322542 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.053 local terms energy: -150.846027 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -45.486 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -531.241275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729588 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.026 local terms energy: -151.931380 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -525.234517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699969 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.001 local terms energy: -141.646114 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -46.875 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -515.966685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457986 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.011 local terms energy: -134.375344 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -516.896965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.896965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488197 (E_RNA) where: Base-Base interactions energy: -384.136 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.003 local terms energy: -133.758014 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.591 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -567.468035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898713 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.002 local terms energy: -159.129325 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -575.206166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328832 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.596432 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -564.294502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733282 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.293 local terms energy: -157.663795 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -566.235828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529825 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.001 local terms energy: -167.265850 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -561.152291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384059 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.246 local terms energy: -154.602731 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -549.742133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332912 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.003 local terms energy: -147.244766 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.818 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -533.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739251 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.001 local terms energy: -145.110772 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -47.269 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -528.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.816449 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.001 local terms energy: -150.347875 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -524.493546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059631 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.003 local terms energy: -144.588559 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -518.032358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.032358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225156 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.005 local terms energy: -132.983082 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.875 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -581.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709181 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.001 local terms energy: -162.601605 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.869 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -576.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262906 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.002 local terms energy: -159.620760 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -567.827789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145250 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.012 local terms energy: -155.071276 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -558.390910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774297 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.884079 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -552.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626937 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.281 local terms energy: -153.648141 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -547.346636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923291 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.005 local terms energy: -151.961241 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -538.375577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830690 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.001 local terms energy: -137.763432 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -538.373259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053322 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -148.116 Base-Backbone interact. energy: 0.974 local terms energy: -153.899290 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -515.080050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336764 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.041 local terms energy: -123.647792 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -47.623 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -533.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614306 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.011 local terms energy: -148.199872 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.206 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -578.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307907 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.006 local terms energy: -169.423435 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -573.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622308 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.002 local terms energy: -159.628723 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -570.017548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136925 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.290 local terms energy: -155.919605 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -557.200779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870789 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.794 local terms energy: -153.131488 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.534 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -551.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960542 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.019 local terms energy: -143.100358 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -529.179499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.017102 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -144.630 Base-Backbone interact. energy: 1.438 local terms energy: -149.224008 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -537.957748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.393680 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.001 local terms energy: -141.582959 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.045 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -530.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353459 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.017 local terms energy: -152.951014 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -524.073226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.073226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592727 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.006 local terms energy: -139.712529 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -46.435 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -523.134774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773621 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.600 local terms energy: -135.378703 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -572.025830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459655 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.010 local terms energy: -162.805878 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -573.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142149 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.000 local terms energy: -158.229523 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -566.888779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214071 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.002 local terms energy: -153.731079 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -563.193136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516717 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.001 local terms energy: -155.470924 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -552.868521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459092 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.001 local terms energy: -146.521216 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -552.197668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755352 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.007 local terms energy: -157.895562 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -527.801233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217990 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.026 local terms energy: -133.663605 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -519.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261097 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.006 local terms energy: -132.188809 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -513.950802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049622 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.016 local terms energy: -142.452661 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -514.627261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476442 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -148.741 Base-Backbone interact. energy: 0.040 local terms energy: -132.579535 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -46.612 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -572.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059492 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.006 local terms energy: -157.814467 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -574.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729708 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.045 local terms energy: -155.741965 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.095 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -564.064518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074497 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.212 local terms energy: -149.522416 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -567.863841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947165 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.000 local terms energy: -155.209482 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -553.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078256 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.004 local terms energy: -150.995327 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 1.010 (S_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: 287 Temperature: 1.150000 Total energy: -533.357136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.357136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660951 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.083157 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -534.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.942040 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.004 local terms energy: -138.479475 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.911 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -537.158860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.158860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157003 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.052 local terms energy: -149.539299 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.924 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -520.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955952 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.001 local terms energy: -132.721875 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -49.306 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -504.139739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.537527 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.110 local terms energy: -128.390206 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -46.313 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -579.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742195 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -164.334681 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -580.697078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079907 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.378244 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -565.283257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764573 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.489860 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -565.936234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.227862 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.987518 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -559.044300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579929 (E_RNA) where: Base-Base interactions energy: -398.022 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.556988 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -530.685402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780980 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.002 local terms energy: -143.257843 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.333 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -539.094093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856618 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.003 local terms energy: -143.496398 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.689 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -513.832788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.832788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442388 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -147.987 Base-Backbone interact. energy: 0.518 local terms energy: -130.834736 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -514.457468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952794 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.033 local terms energy: -139.572083 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -49.251 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -487.625318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198961 (E_RNA) where: Base-Base interactions energy: -363.523 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.041 local terms energy: -124.635518 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -42.290 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -583.076566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189416 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.001 local terms energy: -159.507563 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -571.218876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916260 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.043 local terms energy: -159.090334 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.379 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -562.661308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.042492 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.008 local terms energy: -150.448603 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -553.214113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499560 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.001 local terms energy: -155.316965 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -550.632655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927430 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.001 local terms energy: -147.415875 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -542.551634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812223 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.004 local terms energy: -146.076767 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -542.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855904 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.003 local terms energy: -141.644883 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.821 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -514.423910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241638 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.200 local terms energy: -131.869800 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.350 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -526.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012181 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.280 local terms energy: -134.977258 where: bonds (distance) C4'-P energy: -9.568 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -512.466037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.466037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.876453 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.198 local terms energy: -131.617131 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -582.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518351 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.001 local terms energy: -169.868788 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -576.057937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455114 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.122 local terms energy: -165.990042 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -565.385882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518562 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.203 local terms energy: -148.395502 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -560.161965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652723 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -147.152250 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -552.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712866 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.009 local terms energy: -152.161421 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -547.714882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256435 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.033 local terms energy: -142.534188 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -531.999484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.999484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020987 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.025 local terms energy: -143.297066 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.069 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -522.753815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698333 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.002 local terms energy: -151.591653 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -510.044178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.218925 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.170 local terms energy: -147.482952 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -538.190881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701092 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.128 local terms energy: -143.188110 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -584.455917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846226 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.005 local terms energy: -169.398580 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -52.900 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -574.826185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132731 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.001 local terms energy: -158.392416 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -559.324464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030153 (E_RNA) where: Base-Base interactions energy: -410.243 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.003 local terms energy: -151.894629 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -559.750309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166622 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.018 local terms energy: -152.882210 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -47.835 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -557.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487660 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.002 local terms energy: -150.884346 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -548.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064055 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.003 local terms energy: -144.548716 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -528.823657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054507 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.107 local terms energy: -139.495318 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -521.047111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609376 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.031 local terms energy: -139.300000 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -515.433874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627607 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.002 local terms energy: -136.273752 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -46.512 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -531.817085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922130 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.013 local terms energy: -141.050586 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.709 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -581.892003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022887 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.000 local terms energy: -160.073842 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -576.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493046 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.574 local terms energy: -160.643266 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.247 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -560.206909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607325 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.043 local terms energy: -155.040555 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -551.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754046 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.001 local terms energy: -146.072620 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.611 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -555.777744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229846 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.122 local terms energy: -153.037461 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -50.998 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -550.983174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483204 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.006 local terms energy: -148.504125 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -530.747251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601107 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.008 local terms energy: -141.953431 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.631 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -540.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555508 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.019 local terms energy: -143.355596 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -514.757661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.356616 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -144.217 Base-Backbone interact. energy: 1.470 local terms energy: -140.086586 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -500.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732721 (E_RNA) where: Base-Base interactions energy: -371.270 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.005 local terms energy: -129.535940 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -577.165871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566178 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.291 local terms energy: -160.233049 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -563.224442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550808 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.002 local terms energy: -154.846950 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -52.023 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -557.541411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532326 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -154.835 Base-Backbone interact. energy: 1.160 local terms energy: -159.300619 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -564.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609583 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.001 local terms energy: -156.247366 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -549.333382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798916 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.279 local terms energy: -148.761515 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -544.388751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469425 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.096 local terms energy: -152.463408 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -532.159554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.159554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325812 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.066 local terms energy: -139.089589 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -529.877876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.877876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447629 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.002 local terms energy: -153.305767 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -525.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775060 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.009 local terms energy: -143.255424 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -501.112961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.390457 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.004 local terms energy: -118.935265 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -43.992 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.315357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373593 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.134 local terms energy: -169.775358 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -566.681087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.681087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884556 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.257 local terms energy: -159.086545 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -555.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156181 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.044 local terms energy: -153.178836 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -558.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.079887 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.163 local terms energy: -157.622515 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.695 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: 294 Temperature: 1.100000 Total energy: -551.591040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887710 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.018 local terms energy: -152.472451 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.904 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -546.381856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728118 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.376459 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -521.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506371 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -136.354 Base-Backbone interact. energy: 5.886 local terms energy: -148.594096 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -539.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491577 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.002 local terms energy: -141.706048 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -528.339876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904595 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.279 local terms energy: -150.240666 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -519.778597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.235970 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.001 local terms energy: -127.132597 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -575.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210755 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.188484 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -579.513561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628033 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.044 local terms energy: -159.504729 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -558.761704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420526 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.023 local terms energy: -157.384798 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -557.760326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941505 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.001 local terms energy: -154.073442 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -553.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600293 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.013 local terms energy: -157.263771 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -534.296236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664723 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.062 local terms energy: -143.670425 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -530.399573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734350 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.166 local terms energy: -146.962473 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.631 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -536.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253179 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.053 local terms energy: -147.398861 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.844 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -530.184339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.184339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734713 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.127 local terms energy: -137.682040 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -49.542 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -518.913515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941073 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.043 local terms energy: -133.537490 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -583.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340177 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -160.490 Base-Backbone interact. energy: 0.003 local terms energy: -165.623856 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.876 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: 296 Temperature: 0.950000 Total energy: -560.999978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079405 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.168 local terms energy: -154.475443 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -567.009562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385055 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.239 local terms energy: -159.912054 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -560.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911693 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.158 local terms energy: -158.229570 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -556.319446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761904 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.004 local terms energy: -153.031729 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -553.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514940 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.007 local terms energy: -158.970681 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -546.252719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715327 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.002 local terms energy: -135.099863 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.199 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -525.436330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683812 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.002 local terms energy: -144.644250 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -521.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725766 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.015 local terms energy: -125.514377 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -503.080706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.080706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.460515 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.032 local terms energy: -130.813145 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -578.182966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602565 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.150 local terms energy: -161.822752 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -575.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564731 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.013 local terms energy: -161.862893 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -52.019 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: 297 Temperature: 1.000000 Total energy: -560.884554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598541 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.168 local terms energy: -154.856219 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -560.950627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426490 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.096 local terms energy: -150.939701 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -549.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956721 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.002 local terms energy: -150.659176 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -50.219 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -547.988720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685647 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.156 local terms energy: -155.853573 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -543.051495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748638 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.302 local terms energy: -145.839154 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -49.794 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: 297 Temperature: 1.250000 Total energy: -536.965400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369986 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.158 local terms energy: -140.337668 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -509.798617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.035607 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.043 local terms energy: -123.918184 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -510.083617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740227 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.619 local terms energy: -129.511674 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -579.742810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843600 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.004 local terms energy: -170.222588 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.351 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: 298 Temperature: 0.950000 Total energy: -559.463733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044624 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.002 local terms energy: -147.861800 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -571.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578476 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.001 local terms energy: -162.996781 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -554.015722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.763996 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.001 local terms energy: -142.948167 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -549.619742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026249 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -152.877 Base-Backbone interact. energy: 2.016 local terms energy: -160.351610 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -543.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950909 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.002 local terms energy: -147.130298 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -551.738026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057427 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.008 local terms energy: -146.137384 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -517.606599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.606599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169575 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.012 local terms energy: -132.827206 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -517.891434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.590712 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.077 local terms energy: -148.835707 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -504.835593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288775 (E_RNA) where: Base-Base interactions energy: -383.772 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.003 local terms energy: -121.513667 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -577.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766411 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.000 local terms energy: -163.474756 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.452 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -579.968267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144622 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.001 local terms energy: -166.975542 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -560.351935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712157 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.005 local terms energy: -149.806382 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -555.142252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827868 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.708 local terms energy: -150.197911 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -551.149999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425659 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.005 local terms energy: -145.091522 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -543.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913026 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.008 local terms energy: -144.704582 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -527.937852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291447 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.124 local terms energy: -136.366383 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -520.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439814 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -139.800 Base-Backbone interact. energy: 0.292 local terms energy: -139.967846 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -516.796661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675882 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.052 local terms energy: -143.433901 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.241 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -494.224480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608671 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.010 local terms energy: -123.744984 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -44.738 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -590.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102917 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.000 local terms energy: -162.824091 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -573.547367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783589 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.000 local terms energy: -163.086560 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -562.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186487 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.000 local terms energy: -169.803095 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -548.943538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113215 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.004 local terms energy: -146.286389 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -543.143334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411956 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.012 local terms energy: -148.048585 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -543.804618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487563 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.080 local terms energy: -153.734801 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -531.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359293 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.357696 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -531.681590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424292 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.004 local terms energy: -138.308326 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -503.576916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752220 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.001 local terms energy: -123.898191 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -509.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034604 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.621 local terms energy: -136.822307 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -48.382 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -582.292060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538231 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.028402 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.429 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -567.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101679 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.992888 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -557.900038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142209 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.005 local terms energy: -151.171037 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -565.898411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.898411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486979 (E_RNA) where: Base-Base interactions energy: -408.311 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.007 local terms energy: -158.694973 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -550.964429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894547 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.008 local terms energy: -150.411229 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -529.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.659656 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.002 local terms energy: -132.825879 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -525.565132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.565132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260823 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.005 local terms energy: -128.815516 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -522.787922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.465354 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.006 local terms energy: -136.316230 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.547 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -499.122996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.122996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.002356 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.289 local terms energy: -134.245322 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -513.335433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.335433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.855472 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.003 local terms energy: -136.063837 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.030 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -585.930553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596334 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.587965 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.515 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -574.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804890 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.290 local terms energy: -167.603640 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -553.475910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537778 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.003 local terms energy: -151.314938 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -551.361072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596930 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -148.974 Base-Backbone interact. energy: 1.591 local terms energy: -144.130912 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.236 (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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -540.472877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896918 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.223 local terms energy: -157.773338 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.639 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -537.865234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.865234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189675 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.001 local terms energy: -135.909943 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -535.857880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.857880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101962 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.004 local terms energy: -135.385552 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -525.200582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601095 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.002 local terms energy: -133.555139 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -514.806477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.806477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012779 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.108 local terms energy: -142.391645 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -46.518 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -510.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020501 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.002 local terms energy: -131.797007 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -46.324 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -579.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908327 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.002 local terms energy: -156.425405 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.908 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -574.574006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071452 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.020 local terms energy: -168.078190 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -571.434597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606086 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.002 local terms energy: -161.619341 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -534.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414645 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.017 local terms energy: -140.688568 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -47.628 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -525.049329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761489 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.002 local terms energy: -138.966167 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -543.420108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926211 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.001 local terms energy: -142.304927 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -44.303 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: 303 Temperature: 1.200000 Total energy: -540.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776319 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.004 local terms energy: -144.621019 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -504.333732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743558 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.414 local terms energy: -145.061218 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -519.870009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162443 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.001 local terms energy: -135.682203 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -496.132143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.132143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408392 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.196 local terms energy: -123.190116 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -43.853 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -582.065217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905058 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.157 local terms energy: -167.110475 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -575.391343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624711 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -164.519073 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -557.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953006 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.182115 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.045 (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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -535.615304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.615304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285801 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.381 local terms energy: -145.700238 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -47.264 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -534.403420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.403420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723942 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.222 local terms energy: -138.990351 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -529.995794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321308 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.015 local terms energy: -145.893624 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -532.218686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126262 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -142.302 Base-Backbone interact. energy: -0.001 local terms energy: -153.398458 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -505.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024741 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.201 local terms energy: -124.424026 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -508.319942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260635 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.042 local terms energy: -127.162963 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -485.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.569042 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.006 local terms energy: -124.842367 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -41.594 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -576.883869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074611 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.006 local terms energy: -162.125697 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -583.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068613 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.632 local terms energy: -169.259331 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.944 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -558.022007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345004 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.004 local terms energy: -154.888634 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -549.119804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046573 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.003 local terms energy: -150.360759 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -546.901674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389331 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.059 local terms energy: -141.932443 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.315 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -538.824250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092516 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.281 local terms energy: -144.875455 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -534.435913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765746 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.001 local terms energy: -145.927445 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -51.489 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.919914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371115 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.024 local terms energy: -127.570549 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -520.321916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.321916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864075 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.288 local terms energy: -130.023282 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -46.803 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -473.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480623 (E_RNA) where: Base-Base interactions energy: -356.842 where: short stacking energy: -135.947 Base-Backbone interact. energy: 0.912 local terms energy: -118.549963 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -43.301 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -586.788659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067884 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.216 local terms energy: -155.019561 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.888 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: 306 Temperature: 0.950000 Total energy: -586.034148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255263 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.003 local terms energy: -170.187166 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -559.963836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143484 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.002 local terms energy: -148.758585 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -550.349762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481372 (E_RNA) where: Base-Base interactions energy: -402.890 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.006 local terms energy: -147.585583 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666679 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.002 local terms energy: -154.485971 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -533.084680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748426 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.100 local terms energy: -148.060934 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -543.711127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875198 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.006 local terms energy: -145.923094 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -512.475969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.475969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757046 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.022 local terms energy: -130.518068 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -44.657 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -484.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620668 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.158 local terms energy: -119.354715 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -43.434 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -516.573102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028368 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.006 local terms energy: -141.434870 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -47.240 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -585.179126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294870 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.522919 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -576.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125455 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -163.046998 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -559.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754348 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.001 local terms energy: -151.666412 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.924 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -559.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714953 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.002 local terms energy: -155.306911 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.424 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -545.437265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768695 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.001 local terms energy: -140.154490 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -548.086749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604370 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.564860 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.209 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -531.717789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045232 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.020 local terms energy: -137.030499 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -528.086239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.802607 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.044 local terms energy: -148.294712 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -523.286844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.286844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981560 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.001 local terms energy: -144.113749 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -45.986 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -495.842266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807817 (E_RNA) where: Base-Base interactions energy: -366.809 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.002 local terms energy: -129.997074 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -580.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936814 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.001 local terms energy: -164.253703 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367798 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.002 local terms energy: -163.990199 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.284 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: 308 Temperature: 1.000000 Total energy: -563.738193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217351 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.001 local terms energy: -158.675176 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.855 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -562.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057120 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.001 local terms energy: -144.527574 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -558.200632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627038 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.471449 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -538.588736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.790089 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.285 local terms energy: -145.512831 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.830 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.083217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.083217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.142401 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.020 local terms energy: -160.221434 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.519 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -526.157496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820140 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.032 local terms energy: -144.830878 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -526.152486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.152486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791191 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.174 local terms energy: -146.444000 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.704 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -500.080298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352232 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.001 local terms energy: -139.819330 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -46.492 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -579.980506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356883 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.828 local terms energy: -159.920685 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -571.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678528 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.664589 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -562.364265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761960 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.001 local terms energy: -152.390879 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -559.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720886 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.831063 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -549.201890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514837 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.001 local terms energy: -147.328153 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -542.301821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119158 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.002 local terms energy: -145.901938 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.401 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: 309 Temperature: 1.200000 Total energy: -517.955468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.955468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485060 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.022 local terms energy: -143.624298 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -526.937789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.937789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390321 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.200 local terms energy: -144.107870 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -505.258580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849246 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.163 local terms energy: -126.562582 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -507.068843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.068843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419841 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.503 local terms energy: -152.524036 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.648 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -576.275053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563886 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.549363 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -567.150606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478367 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.164 local terms energy: -150.591318 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -572.925902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251529 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.008 local terms energy: -160.687547 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -558.674480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.674480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157402 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.002 local terms energy: -147.139165 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -542.789467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173446 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.294 local terms energy: -145.701162 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.487154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968422 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.000 local terms energy: -147.653414 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.056 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -523.501564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.501564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849914 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.029 local terms energy: -134.529173 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -527.981790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519614 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.227 local terms energy: -144.474606 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -47.990 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -528.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236832 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.003 local terms energy: -140.447254 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -487.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940952 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.084 local terms energy: -125.196141 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -47.419 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -578.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.206294 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.122 local terms energy: -160.148462 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -567.960391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326460 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.000 local terms energy: -168.543674 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -572.966065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193139 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.003 local terms energy: -155.336740 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.982384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574802 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.002 local terms energy: -161.917639 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.791 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.286720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810478 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.007 local terms energy: -160.854386 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -541.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268508 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.591 local terms energy: -144.295686 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.947 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -537.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.231557 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.007 local terms energy: -141.050080 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -518.700165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.700165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848104 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -135.493 Base-Backbone interact. energy: 1.020 local terms energy: -142.133657 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.941 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: 311 Temperature: 1.300000 Total energy: -523.116772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564277 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.155 local terms energy: -126.430765 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -45.853 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -511.618952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.594908 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.073 local terms energy: -134.400904 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -582.076494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959992 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.042 local terms energy: -165.471619 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -572.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704826 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.000 local terms energy: -164.411609 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -566.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194151 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.001 local terms energy: -153.146496 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -562.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800906 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.002 local terms energy: -152.078718 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426109 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.023 local terms energy: -148.729167 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -531.429468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.429468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019025 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.104 local terms energy: -145.771513 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -539.255810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580896 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.045 local terms energy: -143.069962 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -48.045 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -533.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321353 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.239 local terms energy: -150.662925 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -517.489176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934255 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.033 local terms energy: -142.877146 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.570 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -510.221465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949875 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.004 local terms energy: -137.336661 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.252116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546740 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.000 local terms energy: -166.806201 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948095 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.000 local terms energy: -162.559518 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -560.585538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901224 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.167 local terms energy: -144.959109 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -561.199155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387846 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.794 local terms energy: -164.452936 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.921 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -546.117029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173615 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.288 local terms energy: -143.124706 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -539.855394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521334 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.005 local terms energy: -143.850382 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -524.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913622 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.010 local terms energy: -143.342028 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -519.698497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.698497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746389 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.003 local terms energy: -134.763036 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -504.715314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775274 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.031 local terms energy: -129.619286 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -508.883243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819166 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.310 local terms energy: -141.758621 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -585.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603469 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.001 local terms energy: -168.417266 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -52.931 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -573.480699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801252 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.064 local terms energy: -158.974931 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -567.781222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436435 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.003 local terms energy: -157.714215 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -559.624589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656943 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -154.267785 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -536.115338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247224 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -148.667 Base-Backbone interact. energy: 2.537 local terms energy: -146.083970 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -547.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087564 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.126 local terms energy: -151.201248 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.932 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -543.495486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772446 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.002 local terms energy: -148.080883 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.851525 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.004 local terms energy: -138.999642 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.344 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -507.482913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.045603 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.002 local terms energy: -132.081313 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -492.189911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.189911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838931 (E_RNA) where: Base-Base interactions energy: -366.184 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.507 local terms energy: -128.426617 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -585.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582613 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.002 local terms energy: -168.919499 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.570 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -571.625866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020898 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.026 local terms energy: -156.102973 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -578.815034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520663 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.002 local terms energy: -165.046579 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.759 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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -538.931347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184311 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -148.784 Base-Backbone interact. energy: 0.250 local terms energy: -147.064744 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -547.373649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897622 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.009 local terms energy: -150.157214 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -540.801983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038324 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.007 local terms energy: -143.175315 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -541.921763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374489 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.007 local terms energy: -153.475648 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -507.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933282 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -147.392 Base-Backbone interact. energy: 1.275 local terms energy: -132.156478 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -44.937 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -506.008183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.008183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.307224 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.014 local terms energy: -132.955386 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -45.730 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -503.198055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.853494 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.020 local terms energy: -135.696446 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.810 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -573.245960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523401 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.004 local terms energy: -154.544603 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -584.787541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863909 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.575 local terms energy: -174.460724 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.010 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -568.680416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938116 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.239 local terms energy: -150.906110 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.535 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -531.676642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216774 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.090 local terms energy: -136.391837 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -559.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421056 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.005 local terms energy: -160.422092 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.438654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762041 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.186 local terms energy: -150.112484 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -549.484590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675639 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.280 local terms energy: -151.375435 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869745 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -139.084 Base-Backbone interact. energy: 1.314 local terms energy: -124.276322 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -512.591691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.591691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777136 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -133.890 Base-Backbone interact. energy: -0.108 local terms energy: -132.866052 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -506.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.213505 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.021 local terms energy: -126.482625 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -577.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456238 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -157.684 Base-Backbone interact. energy: 0.431 local terms energy: -163.885573 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -572.052444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348453 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -166.545432 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.958 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -568.620052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777879 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.027 local terms energy: -163.969262 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -560.721320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175722 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.714 local terms energy: -158.603724 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -544.556877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.556877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889068 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.199 local terms energy: -148.634694 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.287285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866943 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.002 local terms energy: -160.098527 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -546.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711457 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.002 local terms energy: -142.089160 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.551 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.467798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.467798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.846850 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.041 local terms energy: -128.303753 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -512.251212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.251212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684512 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.142 local terms energy: -142.736440 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -475.177160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184941 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.017 local terms energy: -135.052555 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -576.642821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859141 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.000 local terms energy: -168.644375 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -573.372069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076171 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.000 local terms energy: -166.432022 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -563.191942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.191942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485005 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -162.324 Base-Backbone interact. energy: 0.063 local terms energy: -148.637417 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -554.059317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622024 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.042 local terms energy: -152.546484 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.126 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -552.263246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.263246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396162 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.001 local terms energy: -159.625101 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -519.385848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.313078 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.055 local terms energy: -130.614171 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -513.126872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957922 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.171 local terms energy: -138.601473 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -529.015818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.015818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.118789 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.196 local terms energy: -132.569612 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -49.446 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -480.951156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.786156 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -133.543 Base-Backbone interact. energy: 0.284 local terms energy: -130.202854 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -456.496577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816251 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.266 local terms energy: -110.470249 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -36.545 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -575.494522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952433 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -159.394358 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -571.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111257 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.018 local terms energy: -160.186664 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.127 (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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -566.845836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395442 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -152.609888 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -49.344 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -556.424234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469311 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -159.878 Base-Backbone interact. energy: 0.231 local terms energy: -155.775519 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -546.977154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515287 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.076 local terms energy: -151.559312 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -515.552590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.022243 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.102 local terms energy: -128.081427 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -521.217786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786241 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.044 local terms energy: -133.989994 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -530.000158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258284 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.009 local terms energy: -146.790737 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -478.886213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.886213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.008294 (E_RNA) where: Base-Base interactions energy: -352.988 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.135 local terms energy: -126.884601 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -34.819 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -461.774369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.774369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.659677 (E_RNA) where: Base-Base interactions energy: -353.335 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.007 local terms energy: -109.727110 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -581.912583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172721 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.008 local terms energy: -166.974285 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -567.173897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326690 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.486 local terms energy: -158.744494 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -563.330920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805077 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.509575 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -559.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839197 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.865772 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -535.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902643 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.130 local terms energy: -147.852558 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -541.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605011 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.321 local terms energy: -152.318189 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -552.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836268 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.007 local terms energy: -150.076017 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -508.762534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366272 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.046 local terms energy: -142.585414 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 2.604 (S_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: 320 Temperature: 1.300000 Total energy: -482.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689181 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.008 local terms energy: -113.631438 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -452.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171436 (E_RNA) where: Base-Base interactions energy: -332.309 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.257 local terms energy: -125.118773 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -569.956318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427336 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.038 local terms energy: -156.843939 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -580.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992413 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.006 local terms energy: -166.688056 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.853 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -558.101644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482130 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.003 local terms energy: -146.737117 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -546.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028803 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.203 local terms energy: -142.366696 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -558.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516886 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.046 local terms energy: -156.012360 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -550.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280793 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.002 local terms energy: -155.709556 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.466 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -532.462663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.462663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658870 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.052 local terms energy: -136.765324 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -538.470160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.515545 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.005 local terms energy: -150.871301 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -491.828160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.828160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.214085 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.141 local terms energy: -123.808253 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -44.862 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -461.185776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.672942 (E_RNA) where: Base-Base interactions energy: -356.334 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.165 local terms energy: -108.174134 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -35.697 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -579.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655722 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.007 local terms energy: -162.583544 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -562.440221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766325 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.206 local terms energy: -155.293455 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -564.808435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547465 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.001 local terms energy: -159.216267 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.586 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -539.545769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.632901 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.374 local terms energy: -146.738110 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -557.492885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164749 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.403 local terms energy: -154.080763 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -552.644448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855979 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.001 local terms energy: -152.689679 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -535.828803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548260 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.001 local terms energy: -148.342752 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -524.417157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.417157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813678 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.204 local terms energy: -147.723043 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -493.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767634 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.011 local terms energy: -123.949778 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.193 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -459.085000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.085000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744871 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -129.415 Base-Backbone interact. energy: 0.777 local terms energy: -128.482884 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.567 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -575.940348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238267 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.400790 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -564.771590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863969 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.014 local terms energy: -155.324701 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -558.538447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734053 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.244 local terms energy: -156.769907 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -564.121237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832483 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.042 local terms energy: -158.972846 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.726 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -556.837091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991000 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -148.201 Base-Backbone interact. energy: 1.080 local terms energy: -154.113424 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.154 (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: 323 Temperature: 1.150000 Total energy: -546.053383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459810 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.005 local terms energy: -148.190003 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -549.221379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819812 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.017 local terms energy: -151.349362 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.745 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -522.252881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611246 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.007 local terms energy: -133.076022 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -46.288 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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -509.907698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.950583 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.007 local terms energy: -129.995285 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -45.453 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -439.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436415 (E_RNA) where: Base-Base interactions energy: -320.546 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.168 local terms energy: -122.722634 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -33.030 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -580.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.170553 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.002 local terms energy: -165.235003 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -573.127264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586740 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.002 local terms energy: -158.893376 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.539 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -568.774842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935552 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.124 local terms energy: -162.738907 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -550.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108298 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.001 local terms energy: -148.567947 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -551.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061816 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.003 local terms energy: -155.699211 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -535.159079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.681697 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.303 local terms energy: -143.377420 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.709 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -539.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813157 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.039 local terms energy: -149.258991 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.413 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -529.343578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.942483 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.004 local terms energy: -138.304208 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -513.341728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911247 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.198 local terms energy: -131.901635 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -454.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.702592 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.096 local terms energy: -133.106960 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -569.876472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113869 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.003 local terms energy: -160.516883 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -569.424308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596901 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.191552 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -571.917730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171399 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -155.495300 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -51.114 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: 325 Temperature: 1.050000 Total energy: -551.279742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546389 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.207 local terms energy: -149.174319 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -546.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308539 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.284 local terms energy: -140.359753 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -532.104166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964397 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.002 local terms energy: -139.121952 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.581 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -536.119966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523943 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -149.168 Base-Backbone interact. energy: 0.211 local terms energy: -149.834189 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -528.575837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829764 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.007 local terms energy: -151.149715 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -516.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597091 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.005 local terms energy: -132.553512 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -48.565 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -447.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907851 (E_RNA) where: Base-Base interactions energy: -335.732 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.316 local terms energy: -118.859535 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 7.007 (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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -576.944440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183106 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -150.507300 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -572.373772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978324 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.003 local terms energy: -165.387188 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.929 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -564.278871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610979 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.158 local terms energy: -150.677316 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -559.160162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265379 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.002 local terms energy: -150.065795 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -560.289099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589857 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.000 local terms energy: -149.524897 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -549.660660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118810 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.012 local terms energy: -153.296175 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -535.033943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318831 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.058 local terms energy: -144.338498 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -516.768784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185899 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.052 local terms energy: -139.901511 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -512.430360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.430360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822813 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.174 local terms energy: -137.895708 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -46.016 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -465.584283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.564791 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.473 local terms energy: -127.005008 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -576.047486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181903 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.002 local terms energy: -157.211567 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -568.800022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103793 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.006 local terms energy: -156.466925 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -566.388644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656047 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.004 local terms energy: -159.253951 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.842 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -561.676300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993185 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.000 local terms energy: -156.274022 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -558.463164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078485 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.067172 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -542.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627840 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.464 local terms energy: -148.594854 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -513.248746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234828 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.127 local terms energy: -134.929392 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -526.653726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813063 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.000 local terms energy: -148.027458 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -506.802514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338559 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.016 local terms energy: -129.304583 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -45.444 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -453.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.707428 (E_RNA) where: Base-Base interactions energy: -329.367 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.996 local terms energy: -126.344151 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -581.141022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363067 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.005 local terms energy: -156.534682 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.644 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -567.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370107 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.002 local terms energy: -163.811831 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -563.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087314 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.050 local terms energy: -151.651392 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -566.655438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792996 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.003 local terms energy: -145.306121 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.454 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -544.896726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419468 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.021 local terms energy: -144.780281 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -544.333594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.333594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634554 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.002 local terms energy: -147.098188 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.316 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.156805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783179 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.000 local terms energy: -142.142473 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.162744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104179 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.012 local terms energy: -152.894591 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -518.049147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.049147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.630659 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.098 local terms energy: -133.252244 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -461.204394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.204394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.028886 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -125.507 Base-Backbone interact. energy: 2.326 local terms energy: -135.056837 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.824 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -585.300365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756971 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.002 local terms energy: -162.211505 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -569.089223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.089223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426469 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.561 local terms energy: -149.438376 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.617 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -566.638726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722188 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.020 local terms energy: -156.051906 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -51.425 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: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -552.143054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515591 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -155.332 Base-Backbone interact. energy: 0.010 local terms energy: -148.977363 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -567.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102647 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -159.713 Base-Backbone interact. energy: 0.019 local terms energy: -153.391043 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -547.001864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173889 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.579 local terms energy: -147.131705 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -533.946212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.749788 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -146.877 Base-Backbone interact. energy: 0.142 local terms energy: -143.687185 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -530.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868664 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.002 local terms energy: -155.610801 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.516 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -510.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088416 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.036 local terms energy: -134.140834 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -453.957537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.053335 (E_RNA) where: Base-Base interactions energy: -337.068 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.753 local terms energy: -122.232200 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 6.096 (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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -579.002669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153005 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.004 local terms energy: -160.840429 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -570.804780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078373 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.055097 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -566.406820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.618204 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.003 local terms energy: -155.269215 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.292 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -554.063107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170180 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -141.724152 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -551.932063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030509 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.001 local terms energy: -144.296869 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -540.830356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.830356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594057 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.001 local terms energy: -143.366465 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -522.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190943 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.002 local terms energy: -136.461047 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -529.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886448 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.003 local terms energy: -139.068334 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -466.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625816 (E_RNA) where: Base-Base interactions energy: -335.283 where: short stacking energy: -123.268 Base-Backbone interact. energy: 0.679 local terms energy: -134.022436 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -39.110 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -506.386488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.486209 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.586 local terms energy: -135.169594 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -582.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900867 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.001 local terms energy: -170.921943 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -572.440675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440675 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -150.224198 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -563.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887021 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.008 local terms energy: -157.820157 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -555.785655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402561 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.124 local terms energy: -147.771317 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -557.875413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119693 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.395 local terms energy: -159.966089 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -552.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745482 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.337 local terms energy: -146.356713 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -542.006481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.006481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353394 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.013 local terms energy: -140.181953 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -470.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.810585 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -112.931 Base-Backbone interact. energy: 0.041 local terms energy: -132.558550 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -537.784853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.784853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058255 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.025 local terms energy: -139.885974 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.342 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -488.537336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.537336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451181 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.004 local terms energy: -141.582569 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -571.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396518 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.124 local terms energy: -157.831228 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -572.881461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356914 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.180779 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.910 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -562.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230609 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.005 local terms energy: -148.296682 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.562 (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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -563.207173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408408 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.068 local terms energy: -155.945505 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -556.523641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835541 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.007 local terms energy: -162.436907 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.093 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -539.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531033 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.004 local terms energy: -138.911317 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -540.575484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.575484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394322 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.123 local terms energy: -153.123279 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -464.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194369 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.882 local terms energy: -125.525128 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -29.101 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -537.877407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041089 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.282 local terms energy: -145.398861 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -49.278 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -496.441713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.441713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128500 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.606 local terms energy: -140.708635 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -577.116763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310306 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.003 local terms energy: -161.406330 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -570.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058017 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.002 local terms energy: -157.971212 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -568.229968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431648 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.006 local terms energy: -158.707884 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.538 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.702679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896296 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.022 local terms energy: -156.720943 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.810 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.893031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.254888 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.042 local terms energy: -160.211680 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -552.197851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017661 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.000 local terms energy: -153.036059 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -528.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112231 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.001 local terms energy: -132.390363 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -541.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217938 (E_RNA) where: Base-Base interactions energy: -395.877 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.244 local terms energy: -148.178524 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -467.666354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825974 (E_RNA) where: Base-Base interactions energy: -349.201 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.236 local terms energy: -124.389087 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 6.160 (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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -485.180583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.180583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109732 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -138.191 Base-Backbone interact. energy: 0.949 local terms energy: -127.666925 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -582.557161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596750 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.003 local terms energy: -162.428181 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -569.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167832 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.213 local terms energy: -159.026998 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -557.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316271 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.279 local terms energy: -147.940005 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -566.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277777 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.159 local terms energy: -170.740736 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -562.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807847 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.000 local terms energy: -161.719765 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.484 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -545.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468558 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.001 local terms energy: -147.846173 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.020 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -530.277391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.277391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916906 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.001 local terms energy: -148.455056 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700378 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.000 local terms energy: -139.947271 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -481.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848174 (E_RNA) where: Base-Base interactions energy: -354.019 where: short stacking energy: -117.151 Base-Backbone interact. energy: 0.947 local terms energy: -129.777072 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -488.628608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.628608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725929 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.427 local terms energy: -131.544519 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -42.505 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -574.630147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728607 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.000 local terms energy: -161.313098 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.753 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: 335 Temperature: 0.950000 Total energy: -561.270783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897951 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.001 local terms energy: -162.908275 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.321 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -556.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.719744 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.006 local terms energy: -152.258470 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -560.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419208 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.005 local terms energy: -145.045726 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -558.438491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144736 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.006 local terms energy: -160.322235 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -546.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251748 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -151.616 Base-Backbone interact. energy: 1.804 local terms energy: -152.734114 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.778 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -526.450801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.450801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.879262 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.291 local terms energy: -142.092550 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -542.287045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640641 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.011 local terms energy: -147.482546 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.898 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -456.567800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.567800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218118 (E_RNA) where: Base-Base interactions energy: -330.910 where: short stacking energy: -119.000 Base-Backbone interact. energy: 0.513 local terms energy: -130.821268 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -484.726154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.726154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855416 (E_RNA) where: Base-Base interactions energy: -350.632 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.891 local terms energy: -136.332470 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 3.129 (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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -577.750506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537984 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.125 local terms energy: -164.354509 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -569.022166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253938 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.001 local terms energy: -155.482164 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.877 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -573.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145058 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.216 local terms energy: -162.076660 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -563.352730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667480 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.125 local terms energy: -160.094485 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -553.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465125 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -148.995250 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -544.139817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491316 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.069 local terms energy: -149.072050 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -535.786047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502915 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.000 local terms energy: -153.606233 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -534.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212866 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.575 local terms energy: -148.874412 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -477.460217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.322151 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.106 local terms energy: -113.653940 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -447.590852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.532447 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -121.923 Base-Backbone interact. energy: 0.691 local terms energy: -117.120143 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -572.445682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737403 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.005 local terms energy: -159.117368 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -562.103401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611333 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.007 local terms energy: -151.495448 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -566.194449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853361 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.041 local terms energy: -168.090053 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.926 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -550.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786481 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.242 local terms energy: -143.807352 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -553.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328327 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.218 local terms energy: -154.207654 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.250 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -549.623589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760376 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.005 local terms energy: -148.662466 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -530.941290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344388 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.010 local terms energy: -137.668653 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -507.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522389 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.134 local terms energy: -125.720618 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 1.676 (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: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -492.172340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.063270 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -133.361 Base-Backbone interact. energy: 1.326 local terms energy: -124.042295 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -455.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.923696 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.724 local terms energy: -109.232105 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 4.514 (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: 338 Temperature: 0.900000 Total energy: -571.631010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361124 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -159.552749 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -568.431034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754690 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.004 local terms energy: -157.180556 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.324 (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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -568.286599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410812 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.003 local terms energy: -157.647285 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -562.479353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661476 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.031 local terms energy: -164.460460 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -548.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842305 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.090295 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -548.182487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.182487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800959 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.020 local terms energy: -142.527849 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -44.938 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -535.288087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793339 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.001 local terms energy: -147.293693 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -514.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511798 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.046 local terms energy: -139.818101 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -459.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.801912 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -116.309 Base-Backbone interact. energy: -1.801 local terms energy: -127.303063 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -470.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648973 (E_RNA) where: Base-Base interactions energy: -355.203 where: short stacking energy: -124.235 Base-Backbone interact. energy: 0.605 local terms energy: -116.050974 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -587.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799640 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.007 local terms energy: -176.150079 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -580.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023683 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.004 local terms energy: -163.529266 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -558.988262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304586 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.001 local terms energy: -160.406159 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.076 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: 339 Temperature: 1.050000 Total energy: -563.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862545 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.123 local terms energy: -149.027812 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -552.896685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256409 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.560634 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -534.228701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977550 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.037 local terms energy: -149.099212 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -544.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.704546 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.164 local terms energy: -136.207801 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -474.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030658 (E_RNA) where: Base-Base interactions energy: -344.354 where: short stacking energy: -132.588 Base-Backbone interact. energy: 2.077 local terms energy: -135.754006 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -493.754687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123590 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.001 local terms energy: -135.362352 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -455.253524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.253524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.920779 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -125.787 Base-Backbone interact. energy: 0.206 local terms energy: -118.074196 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -589.407640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684484 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -163.169254 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -572.202535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414504 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.004 local terms energy: -161.104964 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -561.416306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456702 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.249 local terms energy: -160.131282 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -52.756 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -554.887927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046416 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.281 local terms energy: -148.227373 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.216 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -556.562592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863828 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.001 local terms energy: -155.084500 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -530.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472902 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.055 local terms energy: -137.118129 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -46.460 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -535.756358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135976 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.010 local terms energy: -152.200698 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -472.280657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.280657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628358 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.166 local terms energy: -110.864758 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -508.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702168 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.002 local terms energy: -139.006037 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -42.824 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -464.319145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.319145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055765 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.533 local terms energy: -127.253935 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -35.008 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -582.331195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624016 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.003 local terms energy: -169.473383 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.926 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -582.282987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408987 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.000 local terms energy: -156.881125 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -573.811101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963967 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.046 local terms energy: -173.720535 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -559.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572821 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.043 local terms energy: -149.300263 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -541.320770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564013 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.005 local terms energy: -144.295938 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -549.432242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740604 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.003 local terms energy: -148.960792 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -515.579030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965870 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -142.370 Base-Backbone interact. energy: 1.840 local terms energy: -138.253140 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -506.089511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.334619 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.471 local terms energy: -132.116993 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -472.039917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.039917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989169 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -121.963 Base-Backbone interact. energy: -1.047 local terms energy: -118.571077 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -38.132 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -451.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059019 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.330 local terms energy: -123.829895 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 5.705 (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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -587.962640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120097 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.220 local terms energy: -168.359627 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -50.941 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -579.345883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008804 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.000 local terms energy: -160.959700 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.215 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -580.601666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784107 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.001 local terms energy: -167.717747 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -557.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898858 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.001 local terms energy: -151.792020 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -540.735697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.659511 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.105 local terms energy: -154.775354 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.205 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: 342 Temperature: 1.150000 Total energy: -550.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662553 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.307095 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -519.894740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.894740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850407 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.002 local terms energy: -140.183143 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 1.956 (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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -509.185718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111580 (E_RNA) where: Base-Base interactions energy: -372.608 where: short stacking energy: -142.855 Base-Backbone interact. energy: 0.407 local terms energy: -138.910669 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -417.844095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.901385 (E_RNA) where: Base-Base interactions energy: -312.546 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.193 local terms energy: -115.093217 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -445.813789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.813789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.930434 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.601 local terms energy: -105.437149 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -32.250 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -576.060931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305638 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.639008 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -573.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652025 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.248 local terms energy: -160.326406 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -564.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278426 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.165 local terms energy: -158.586199 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -558.122712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397371 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.290 local terms energy: -146.830078 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -545.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935594 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.032 local terms energy: -146.233490 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.805 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -531.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155798 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.002 local terms energy: -145.770902 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -549.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141966 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.163 local terms energy: -148.853472 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.617 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -513.615685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237743 (E_RNA) where: Base-Base interactions energy: -369.658 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.002 local terms energy: -146.577750 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -423.442894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.442894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.983691 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.023 local terms energy: -109.322786 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 6.541 (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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -451.459039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.704459 (E_RNA) where: Base-Base interactions energy: -354.445 where: short stacking energy: -122.897 Base-Backbone interact. energy: 0.820 local terms energy: -104.904491 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -578.858029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110564 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.993248 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.350 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -570.806674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189619 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.846296 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -562.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010023 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.012 local terms energy: -155.531852 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -557.222909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631282 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.001 local terms energy: -150.789171 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -46.759 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -557.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957435 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.001 local terms energy: -161.198120 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.432 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -549.298124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154456 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.002 local terms energy: -147.705450 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.807 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -518.597543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.370502 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.004 local terms energy: -149.133078 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -527.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053337 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.089 local terms energy: -143.122140 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -467.323409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.323409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249685 (E_RNA) where: Base-Base interactions energy: -357.585 where: short stacking energy: -133.435 Base-Backbone interact. energy: 0.291 local terms energy: -114.954922 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 4.926 (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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -411.750322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995959 (E_RNA) where: Base-Base interactions energy: -315.923 where: short stacking energy: -117.952 Base-Backbone interact. energy: 2.844 local terms energy: -108.007985 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -583.023144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081726 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.006 local terms energy: -161.527056 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.890 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -570.890346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199274 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.004 local terms energy: -162.496458 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -560.753231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017701 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.042 local terms energy: -163.901314 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -569.960860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290537 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.005 local terms energy: -162.381240 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -553.817258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188580 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.001 local terms energy: -156.528480 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -539.266751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189344 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.577 local terms energy: -158.587167 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.633 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -518.419751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.910320 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.174 local terms energy: -144.622347 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -523.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690400 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.007 local terms energy: -134.582286 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -453.242753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.242753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.210771 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.550 local terms energy: -119.580836 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -403.182282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.182282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.048071 (E_RNA) where: Base-Base interactions energy: -309.588 where: short stacking energy: -101.882 Base-Backbone interact. energy: 0.155 local terms energy: -101.614815 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -584.506912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709904 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.297 local terms energy: -166.757057 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.421 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -576.120087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092779 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.242121 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.792576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.792576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203138 (E_RNA) where: Base-Base interactions energy: -413.915 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.008 local terms energy: -151.279528 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -556.203375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.203375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346638 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.001 local terms energy: -141.517600 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -558.288438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040106 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.005 local terms energy: -156.628472 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.640 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -529.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174679 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.002 local terms energy: -143.796196 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -535.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759642 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.011 local terms energy: -146.107021 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.168 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -523.580090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585088 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.002 local terms energy: -132.557531 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -48.386 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -449.556611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.556611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.674068 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -119.686 Base-Backbone interact. energy: 1.186 local terms energy: -130.704310 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -439.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038679 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.594 local terms energy: -124.459603 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -578.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656309 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.001 local terms energy: -168.661230 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -572.143676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470188 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.123 local terms energy: -159.706379 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.363489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456206 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.137 local terms energy: -165.764618 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.958 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -562.152019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418765 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.792879 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.011 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: 347 Temperature: 1.100000 Total energy: -550.594896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248948 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.002 local terms energy: -147.818486 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.282 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -539.505969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300814 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.002 local terms energy: -162.802543 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 4.795 (S_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: 347 Temperature: 1.200000 Total energy: -527.654615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.654615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899193 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.032 local terms energy: -136.382598 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -509.951351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.257246 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.073 local terms energy: -137.030189 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -45.866 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -461.077430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.890302 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -128.090 Base-Backbone interact. energy: 0.458 local terms energy: -119.556440 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -459.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.507149 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.029 local terms energy: -113.745504 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -37.002 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -576.246039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385107 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.157 local terms energy: -164.499275 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -568.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585228 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.002 local terms energy: -167.486056 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.063 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -572.200078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393585 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.007 local terms energy: -158.067828 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -566.198154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497153 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.002 local terms energy: -153.608899 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -548.026759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537874 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.598 local terms energy: -134.065262 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -47.814 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -522.369160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490111 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.012 local terms energy: -132.607743 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -42.395 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -537.028043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057200 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.001 local terms energy: -138.110537 where: bonds (distance) C4'-P energy: -7.517 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -513.001398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.790181 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.007 local terms energy: -132.578331 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -488.295907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.295907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418515 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.015 local terms energy: -124.692613 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -448.562597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.562597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.011338 (E_RNA) where: Base-Base interactions energy: -337.102 where: short stacking energy: -122.142 Base-Backbone interact. energy: 0.305 local terms energy: -118.713865 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -581.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583473 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.002 local terms energy: -165.690944 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -564.065878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524774 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.009 local terms energy: -160.836257 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.072 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -557.658674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999639 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.042 local terms energy: -151.262431 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -544.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361995 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.002 local terms energy: -144.496733 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.205 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.369855 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.006 local terms energy: -156.414344 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -536.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169949 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.005 local terms energy: -151.542906 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.736 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: 349 Temperature: 1.200000 Total energy: -524.804910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122521 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.001 local terms energy: -142.030204 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -514.462258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.462258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280040 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.001 local terms energy: -132.846556 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -45.804 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -478.621362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.621362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.899607 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -131.432 Base-Backbone interact. energy: 0.642 local terms energy: -130.994770 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -444.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.378691 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -128.731 Base-Backbone interact. energy: 1.032 local terms energy: -119.285446 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -574.305960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731002 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.014 local terms energy: -160.598648 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.854 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -580.074456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166264 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.002 local terms energy: -163.490815 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -568.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200979 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.000 local terms energy: -157.639991 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -560.924718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116310 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -152.702446 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -547.868777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.868777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969604 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.011 local terms energy: -147.584850 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -550.169367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672230 (E_RNA) where: Base-Base interactions energy: -389.512 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.061 local terms energy: -161.221327 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.595441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.206334 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.402 local terms energy: -146.929241 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -518.349176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.776006 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.029 local terms energy: -138.050089 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -482.098160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525272 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -130.182 Base-Backbone interact. energy: 0.100 local terms energy: -129.324899 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -455.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.338517 (E_RNA) where: Base-Base interactions energy: -330.641 where: short stacking energy: -123.831 Base-Backbone interact. energy: -0.053 local terms energy: -129.644684 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.927 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -581.298395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477706 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.126 local terms energy: -162.447103 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -573.460180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014392 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.000 local terms energy: -156.887984 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.960 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -572.610863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861462 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.004 local terms energy: -153.399035 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.484 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -556.548663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718964 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.007 local terms energy: -152.741510 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -547.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732115 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.065 local terms energy: -144.637146 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -550.374400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124680 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.016 local terms energy: -145.629708 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -51.659 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -545.577272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173820 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.323 local terms energy: -144.815147 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -538.593750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140535 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.041 local terms energy: -148.241532 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -491.253655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.104485 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.001 local terms energy: -119.527854 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -447.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.300830 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -126.011 Base-Backbone interact. energy: 0.563 local terms energy: -123.886118 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -35.835 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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -584.163688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391338 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.631 local terms energy: -156.496094 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -573.692106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.692106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985208 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.122 local terms energy: -158.857430 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -570.824244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000812 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.003 local terms energy: -160.302775 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -559.352740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648809 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.007 local terms energy: -153.680757 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -556.812437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209424 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.373467 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -549.066998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574399 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.304 local terms energy: -153.182225 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100763 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.003 local terms energy: -149.097183 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -526.228455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798642 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.005 local terms energy: -139.050077 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -443.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621368 (E_RNA) where: Base-Base interactions energy: -335.806 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.018 local terms energy: -114.041035 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -458.589144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.589144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943817 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.220 local terms energy: -117.359291 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -587.709330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044827 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.069054 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -558.189835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357526 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.008 local terms energy: -149.046938 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -575.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456610 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.157 local terms energy: -164.663722 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -559.670217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.352727 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.001 local terms energy: -149.865262 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.979 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -557.082236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369202 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.042 local terms energy: -154.197539 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -550.736555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138461 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.003 local terms energy: -151.562628 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -533.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303963 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -151.172 Base-Backbone interact. energy: 0.343 local terms energy: -144.298626 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.581 (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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -526.364647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289047 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.134 local terms energy: -143.540325 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.430 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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -427.549879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.549879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.374228 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.261 local terms energy: -98.092646 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -485.005367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.005367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.865866 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.031 local terms energy: -130.271125 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -578.318664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623165 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.290 local terms energy: -168.071689 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -573.552310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909889 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.340832 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -567.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045802 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.930045 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.761 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -570.401662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744296 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.001 local terms energy: -152.352361 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -555.150098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545808 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.268975 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -547.984815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348883 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.168 local terms energy: -142.599200 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -531.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476369 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.595 local terms energy: -146.854935 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -519.484984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874032 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.047 local terms energy: -132.393258 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -483.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.642670 (E_RNA) where: Base-Base interactions energy: -345.155 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.002 local terms energy: -139.485262 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -41.987 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -422.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.000340 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.213 local terms energy: -136.251973 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -587.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809619 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.041 local terms energy: -171.142520 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.608840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973313 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.002 local terms energy: -161.497372 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.778 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -571.978223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111693 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.650 local terms energy: -158.700275 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -567.443569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852746 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.157 local terms energy: -159.768627 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -557.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424757 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.342347 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -537.301447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106739 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.011 local terms energy: -142.646423 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -549.980837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.016478 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.362 local terms energy: -147.580821 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -531.239732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.239732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431690 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.073 local terms energy: -135.863531 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272342 (E_RNA) where: Base-Base interactions energy: -355.676 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.085 local terms energy: -136.199820 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -393.858925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777753 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -111.416 Base-Backbone interact. energy: 1.378 local terms energy: -125.306256 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -581.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840461 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.197376 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -583.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165647 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.993534 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.876180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210774 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.002 local terms energy: -160.556492 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.397425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541113 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.017 local terms energy: -151.738020 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -567.629697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925895 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.122 local terms energy: -162.372300 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -545.234215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473989 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.000 local terms energy: -148.298028 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -541.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249272 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.014 local terms energy: -144.313711 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -527.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.842033 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.001 local terms energy: -146.946593 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -50.033 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -496.584502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.584502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473435 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.003 local terms energy: -127.818339 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -418.064658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.064658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.738850 (E_RNA) where: Base-Base interactions energy: -336.550 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.567 local terms energy: -93.013587 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -589.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554593 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.165 local terms energy: -165.504136 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -575.943986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159848 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.576 local terms energy: -159.528978 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -576.703341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146084 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.003 local terms energy: -163.995903 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -52.819 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: 357 Temperature: 1.050000 Total energy: -569.672622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091572 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.005 local terms energy: -163.347316 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -548.589054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269325 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.123 local terms energy: -143.649316 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -533.726098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.726098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066421 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.007 local terms energy: -143.376750 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -545.338216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976558 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.173 local terms energy: -156.754169 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.946 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.982830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.982830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171207 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.001 local terms energy: -125.096405 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -519.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567463 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.038 local terms energy: -141.187249 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -446.225204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.225204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.533426 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.395 local terms energy: -118.473659 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -575.074216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089815 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.169 local terms energy: -162.850403 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -569.936095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997147 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.083 local terms energy: -157.195300 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.353 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -566.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008293 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.280 local terms energy: -160.287880 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -51.268 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -564.164081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348052 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.002 local terms energy: -156.486397 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -549.012406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646057 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.044 local terms energy: -149.599643 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -540.018339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705201 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.122 local terms energy: -146.476952 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.182 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -519.943354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.593682 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.001 local terms energy: -136.659235 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -537.235925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446841 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.001 local terms energy: -145.907068 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -530.370360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525278 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.168 local terms energy: -137.382314 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.703 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -467.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501482 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -123.134 Base-Backbone interact. energy: -1.176 local terms energy: -108.336229 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -580.586464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011755 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.005 local terms energy: -163.998218 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -52.260 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -569.729770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991630 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.008 local terms energy: -159.971160 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.149 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -569.671358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480236 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.415 local terms energy: -160.392587 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -552.775980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198699 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.042 local terms energy: -152.152416 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -552.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122914 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.002 local terms energy: -151.204675 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -538.322913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943374 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.454 local terms energy: -146.307013 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -546.295742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488281 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -147.673 Base-Backbone interact. energy: 2.075 local terms energy: -150.274715 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -522.783045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678488 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.114 local terms energy: -134.164004 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -50.594 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -528.831188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288232 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.241 local terms energy: -144.734026 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -498.083184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.083184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563235 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.438 local terms energy: -128.151945 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -592.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364539 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -172.151744 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -567.283026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613893 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.627243 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.331 (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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -561.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723617 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -152.415817 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -556.269606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693630 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.123 local terms energy: -150.991857 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -542.552255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878928 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.578 local terms energy: -144.750088 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -43.384 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -548.146932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924854 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.043 local terms energy: -149.703646 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -536.001752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018575 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.004 local terms energy: -148.382430 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -45.777 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: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -542.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424875 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.240 local terms energy: -144.232878 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -49.675 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -526.860017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717841 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.004 local terms energy: -136.211723 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -500.235926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.667034 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.123 local terms energy: -138.106367 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -580.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214353 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.005 local terms energy: -167.453401 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.191 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -577.062127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587480 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.016 local terms energy: -166.850360 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -558.348682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455333 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.006 local terms energy: -152.367963 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -553.728487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011546 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.019 local terms energy: -151.339588 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.234 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -554.437659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048356 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.030 local terms energy: -154.322532 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -545.076691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406350 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.241 local terms energy: -145.230292 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -537.635781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085589 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.012 local terms energy: -133.507002 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -48.353 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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -527.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125704 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.160 local terms energy: -149.856087 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -525.117076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566016 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.003 local terms energy: -141.381016 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.448 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -508.946966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.070733 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.003 local terms energy: -137.976524 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -585.285578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687724 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.001 local terms energy: -167.021151 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -572.349414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717815 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.023 local terms energy: -158.483537 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -566.449282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727734 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.044 local terms energy: -157.237743 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -548.052593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479759 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.004 local terms energy: -147.959946 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -554.345033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989547 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.002 local terms energy: -154.077185 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.512 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -552.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034292 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.159 local terms energy: -159.410502 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.246 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -544.482730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521901 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.003 local terms energy: -156.457983 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -532.406118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999581 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.005 local terms energy: -138.818233 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -508.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872223 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.009 local terms energy: -130.788285 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -509.438723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.632139 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.028 local terms energy: -130.399287 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -47.659 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -581.144253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857505 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.000 local terms energy: -170.779137 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.806 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -568.929601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444857 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.123 local terms energy: -156.697135 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -568.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769459 (E_RNA) where: Base-Base interactions energy: -410.243 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.002 local terms energy: -158.754329 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.346 (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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -552.307652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813568 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.000 local terms energy: -148.686752 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -544.646122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.819784 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.001 local terms energy: -146.260132 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -551.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248111 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.004 local terms energy: -145.209334 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -50.175 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -537.291406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217746 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.114 local terms energy: -156.352058 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 1.926 (S_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: 363 Temperature: 1.250000 Total energy: -522.612288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.949451 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.001 local terms energy: -133.625489 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -539.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950285 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.002 local terms energy: -146.524097 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -503.197397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.197397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842460 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.281 local terms energy: -135.249513 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.314 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -575.794841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124821 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.006 local terms energy: -151.798408 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -564.980831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422829 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.001 local terms energy: -152.422989 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.442 (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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -560.323869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593275 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.157 local terms energy: -156.868821 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.826 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -561.933816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276650 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.002 local terms energy: -155.323396 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -552.603468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.603468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033317 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.002 local terms energy: -154.202306 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -546.424738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.424738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475810 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.001 local terms energy: -146.653821 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -528.111460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706328 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.017 local terms energy: -143.130412 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -527.602434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877600 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.009 local terms energy: -137.137592 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.870 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -522.211892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.211892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554592 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.024 local terms energy: -141.842273 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.323 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -504.602742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887880 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.001 local terms energy: -127.939843 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -47.719 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -581.711722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855692 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -168.224395 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -572.385464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861803 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.001 local terms energy: -154.428065 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -559.655016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919820 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.061 local terms energy: -161.931660 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.760 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -552.148810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671752 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.011 local terms energy: -155.641297 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -551.250569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790844 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.029 local terms energy: -154.910789 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -542.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108250 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.001 local terms energy: -151.803763 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.950 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380135 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.086 local terms energy: -151.746692 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -533.390218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300898 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.002 local terms energy: -154.236631 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -533.921932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.921932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.610653 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.495 local terms energy: -146.854733 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.910 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -508.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986470 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.002 local terms energy: -128.002625 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -8.834 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -576.668947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908056 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.004 local terms energy: -169.186445 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -577.279879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566195 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.004 local terms energy: -161.858918 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -568.206229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622563 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.122 local terms energy: -163.008215 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -549.603399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760772 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.000 local terms energy: -143.153055 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.864 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -556.240750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.534712 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.021 local terms energy: -160.308259 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -538.353990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485345 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.002 local terms energy: -148.207001 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.519 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -536.475833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.475833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767438 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.032 local terms energy: -140.301266 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -539.871581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456513 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.280 local terms energy: -143.491805 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -517.419905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.023290 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.004 local terms energy: -137.444133 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -506.677506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.677506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.652857 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.221 local terms energy: -139.065929 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.070 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -580.561929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860685 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.002 local terms energy: -162.548510 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614293 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.650 local terms energy: -159.653821 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -565.921252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088373 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.076 local terms energy: -152.892000 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.406 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: 367 Temperature: 1.050000 Total energy: -561.699452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314833 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -150.649 Base-Backbone interact. energy: 1.392 local terms energy: -167.286822 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -536.576839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129338 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.011 local terms energy: -147.734338 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -533.582388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.055781 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.002 local terms energy: -143.285139 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -536.043857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162835 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.002 local terms energy: -156.437704 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -528.210009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576934 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.132 local terms energy: -144.689753 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -537.145504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.145504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836941 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.055 local terms energy: -146.649418 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -517.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769813 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.042 local terms energy: -143.934635 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.866668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972504 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.002 local terms energy: -159.284216 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.423 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: 368 Temperature: 0.950000 Total energy: -575.083170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406614 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.136 local terms energy: -158.425228 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.519998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292979 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.006 local terms energy: -163.657621 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -562.488291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.870080 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.157 local terms energy: -144.264720 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -550.638890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184496 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.575 local terms energy: -149.327081 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -533.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656402 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.308 local terms energy: -149.463052 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -533.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419921 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.007 local terms energy: -144.330067 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -527.807407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485456 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.002 local terms energy: -136.502469 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -514.624457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840301 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.002 local terms energy: -124.039515 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -524.072791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431442 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.006 local terms energy: -140.005919 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -586.123110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312605 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.243 local terms energy: -167.364009 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -565.994503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401942 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.002 local terms energy: -158.923996 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -564.359908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654951 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.755344 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -565.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808268 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.123 local terms energy: -157.392641 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -550.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883685 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.041 local terms energy: -141.421280 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -534.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865756 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.026 local terms energy: -139.802233 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -541.898903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.898903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715260 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.215 local terms energy: -146.648839 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -522.569302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857825 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -148.969 Base-Backbone interact. energy: 2.140 local terms energy: -138.585389 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.417 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -517.229164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.589860 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.010 local terms energy: -130.113754 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -46.831 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -497.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951132 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.161 local terms energy: -127.605496 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.915 (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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -575.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143902 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.042 local terms energy: -158.178691 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.590688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833922 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -155.742954 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.595 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -566.401970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587544 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.720 local terms energy: -154.164256 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -563.823138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012416 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -158.014353 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -545.562617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531074 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.028 local terms energy: -144.235253 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -538.573394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.027802 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.009 local terms energy: -142.977835 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -534.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428532 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.034 local terms energy: -153.785042 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -529.486052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365222 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.013 local terms energy: -142.737197 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.070 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -523.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288588 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.001 local terms energy: -134.903406 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.825 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -520.444782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.478916 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.123 local terms energy: -143.493914 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -581.673307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839102 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.212 local terms energy: -160.959763 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -571.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262762 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -152.975 Base-Backbone interact. energy: 0.723 local terms energy: -162.853779 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.119487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.740071 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.075 local terms energy: -158.232531 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.382 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -563.023361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.023361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726910 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -158.834923 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.299624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782281 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -149.995 Base-Backbone interact. energy: 0.210 local terms energy: -151.792695 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -542.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505810 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.002 local terms energy: -141.225857 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -530.535885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.802371 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.003 local terms energy: -139.081142 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -526.781849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.781849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761784 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.025 local terms energy: -147.302685 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -525.800393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444961 (E_RNA) where: Base-Base interactions energy: -389.049 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.005 local terms energy: -137.987103 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -521.378201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257099 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.002 local terms energy: -146.688912 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -576.908157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331004 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.004 local terms energy: -161.501207 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -569.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393090 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.001 local terms energy: -160.764267 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -562.943080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330415 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.282 local terms energy: -153.445678 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.874 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -551.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514935 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.001 local terms energy: -151.167196 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -557.672425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.672425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513361 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.533 local terms energy: -160.930817 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.589 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -545.233662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756127 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.004 local terms energy: -149.132265 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -535.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527512 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.027 local terms energy: -152.448551 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -513.188224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.188224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722766 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.044 local terms energy: -132.472882 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -523.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080381 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.005 local terms energy: -137.666239 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.944 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -511.305229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.305229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753257 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.321 local terms energy: -134.612026 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.386 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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -583.660283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894313 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -164.622 Base-Backbone interact. energy: 1.133 local terms energy: -161.597572 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.018 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -574.125663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211958 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.127 local terms energy: -157.395675 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -567.252376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401592 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.821714 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -566.174035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398858 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.125 local terms energy: -157.121406 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -550.890977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284624 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.004 local terms energy: -153.343778 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -540.505446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.505446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649028 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.030 local terms energy: -147.318884 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.636 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -534.402295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.402295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771663 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.247 local terms energy: -142.677421 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -517.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.634574 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.001 local terms energy: -137.098256 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -529.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552741 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.009 local terms energy: -142.472613 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -513.567098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148470 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.292 local terms energy: -129.657291 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -582.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862370 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.211 local terms energy: -161.590114 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -581.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884009 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.002 local terms energy: -163.388747 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -565.774199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032891 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.001 local terms energy: -163.413872 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -562.476475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000077 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.003 local terms energy: -152.005618 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -550.074526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149916 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.004 local terms energy: -160.311962 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -541.690313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.690313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097147 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.005 local terms energy: -149.869096 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -537.725018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104885 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.002 local terms energy: -130.968270 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -536.710512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605369 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.225442 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -513.718836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.718836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049330 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.008 local terms energy: -133.569598 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -508.426469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855378 (E_RNA) where: Base-Base interactions energy: -369.770 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.001 local terms energy: -141.938950 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -582.744495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989650 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.892958 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -52.115 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -583.904306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343826 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.001 local terms energy: -169.118657 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -574.458902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726694 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.000 local terms energy: -163.011592 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -553.919489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437721 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -155.864 Base-Backbone interact. energy: 0.561 local terms energy: -149.695479 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.962510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370644 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.004 local terms energy: -140.903547 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -552.624457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198218 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.004 local terms energy: -147.644501 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -535.501838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068991 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.285 local terms energy: -142.544243 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -47.740 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -543.029830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643420 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.674 local terms energy: -142.433228 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -533.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389340 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.001 local terms energy: -146.702652 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -476.590051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280368 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.195 local terms energy: -115.212993 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -580.703998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947032 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.042 local terms energy: -167.487171 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -572.930613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085567 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.008 local terms energy: -155.447568 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -549.893917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.893917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046751 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.075 local terms energy: -148.296721 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -561.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896692 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.000 local terms energy: -158.985590 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -544.161677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679443 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.708 local terms energy: -136.922379 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -542.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779032 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.211 local terms energy: -160.487402 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -531.298397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174201 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.056 local terms energy: -146.122878 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -528.798612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538757 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.178 local terms energy: -142.534531 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -503.582420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.974168 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.165 local terms energy: -132.668592 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -44.799 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -505.223376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613567 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.988 local terms energy: -148.323320 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -574.866174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225519 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.001 local terms energy: -161.260822 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -568.516863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765090 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.003 local terms energy: -155.579500 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -564.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150292 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.049 local terms energy: -163.539211 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -564.485160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713309 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.005 local terms energy: -163.904367 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -547.919830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329913 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.006 local terms energy: -158.602479 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -547.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450668 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.001 local terms energy: -145.983320 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -529.520908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197156 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.594 local terms energy: -142.301776 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -536.028827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.638581 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.289 local terms energy: -145.675610 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -475.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936276 (E_RNA) where: Base-Base interactions energy: -346.609 where: short stacking energy: -126.824 Base-Backbone interact. energy: 2.086 local terms energy: -134.969428 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -506.619294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381707 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.464 local terms energy: -133.109335 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -45.734 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -574.063561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108846 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.006 local terms energy: -159.526988 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -573.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785087 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.042 local terms energy: -160.577302 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -575.885301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279787 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.001 local terms energy: -165.807400 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -52.561 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -560.465616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824416 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.703333 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -554.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770689 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.000 local terms energy: -163.315652 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -542.912049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445074 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.001 local terms energy: -148.146873 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.395 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -528.572671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989761 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.014 local terms energy: -146.262255 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -525.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599511 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.003 local terms energy: -143.050023 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -523.065089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.065089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802426 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.183 local terms energy: -148.393175 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -498.670672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196355 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.005 local terms energy: -125.539542 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -578.873570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048598 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.014 local terms energy: -164.106325 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -573.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104872 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.002 local terms energy: -161.293485 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.522 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -579.346330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455383 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.591819 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -552.840113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267902 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -148.309 Base-Backbone interact. energy: 0.521 local terms energy: -150.183945 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -552.292049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.292049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777827 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.004 local terms energy: -150.880322 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -544.532761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.731246 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.005 local terms energy: -153.953013 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -530.313369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018173 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -142.554 Base-Backbone interact. energy: 1.273 local terms energy: -146.233614 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -522.133844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.133844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.980104 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.002 local terms energy: -142.187448 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -516.321499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790338 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -150.434 Base-Backbone interact. energy: 0.570 local terms energy: -125.325302 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -505.497232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.574639 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.001 local terms energy: -132.779276 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -46.600 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -573.941724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225873 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.008 local terms energy: -155.378045 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.326 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -571.314009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523260 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.011 local terms energy: -158.669029 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -568.692572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799189 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.008 local terms energy: -154.287808 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -573.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988855 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.000 local terms energy: -159.932714 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -560.968299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459531 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.103 local terms energy: -155.755112 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.923 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -554.493011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887437 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.001 local terms energy: -150.856716 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -534.706506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119089 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.124 local terms energy: -154.245460 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -530.337451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168913 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.008 local terms energy: -155.233870 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.110 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -502.245382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700109 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.003 local terms energy: -121.212090 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -43.262 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -519.542808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214525 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.001 local terms energy: -140.938932 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.145 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -579.040201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262745 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.001 local terms energy: -164.946267 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.314 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -567.618898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184741 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.283 local terms energy: -145.048367 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.554 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -563.751974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096959 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.014 local terms energy: -154.883460 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.199 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -568.971447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343775 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.003 local terms energy: -157.299923 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -559.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806640 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -148.987957 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -552.688513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465681 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -150.806 Base-Backbone interact. energy: 0.140 local terms energy: -161.561554 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -537.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562365 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.001 local terms energy: -149.274162 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -496.578925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.137883 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -132.525 Base-Backbone interact. energy: 0.160 local terms energy: -136.342347 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -507.183995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672129 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.023 local terms energy: -133.788701 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -526.366877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.366877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943309 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.421 local terms energy: -144.889569 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -581.143146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250010 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.002 local terms energy: -170.734166 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -578.012348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634289 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.002 local terms energy: -162.050229 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.622 (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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -572.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246282 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.002 local terms energy: -158.622000 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -564.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555886 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.053 local terms energy: -148.747053 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -562.411210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687462 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.001 local terms energy: -154.470955 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -546.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197796 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.001 local terms energy: -152.268743 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -538.442237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973842 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -149.274 Base-Backbone interact. energy: 0.057 local terms energy: -140.825297 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -46.183 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -503.297151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790342 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.001 local terms energy: -127.713017 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.271 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -522.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789664 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.001 local terms energy: -146.082572 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -485.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357910 (E_RNA) where: Base-Base interactions energy: -354.123 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.138 local terms energy: -132.097336 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -44.527 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -575.464835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704929 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.872863 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -581.524100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792267 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.000 local terms energy: -172.297052 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -567.252704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392634 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.001 local terms energy: -152.411483 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -565.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058599 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -156.751 Base-Backbone interact. energy: 0.244 local terms energy: -146.145255 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.832 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -550.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763245 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.005 local terms energy: -148.531725 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.170 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -534.292959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685872 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.001 local terms energy: -134.632165 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -538.849942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556256 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.959 local terms energy: -145.578332 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -46.881 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980099 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.002 local terms energy: -151.644317 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -503.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.362036 (E_RNA) where: Base-Base interactions energy: -358.520 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.009 local terms energy: -145.833082 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -43.101 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -500.751699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657355 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.310 local terms energy: -136.070700 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -588.954490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106728 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.042 local terms energy: -163.796520 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -568.669077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748318 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.002 local terms energy: -156.947531 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -574.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769692 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.019 local terms energy: -158.666405 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -559.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.732417 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.002 local terms energy: -155.789791 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -549.470069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995838 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.005 local terms energy: -147.798923 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -533.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241071 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.012 local terms energy: -137.948295 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -539.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560908 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.042 local terms energy: -153.839175 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.617 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -527.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845140 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.002 local terms energy: -144.179060 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -503.864303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037719 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.038 local terms energy: -134.472917 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -489.771429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239393 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -141.030 Base-Backbone interact. energy: 0.835 local terms energy: -126.862678 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -45.921 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -586.849747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133401 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.002 local terms energy: -161.273930 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.613 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -561.667388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862269 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.046 local terms energy: -156.036770 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.071 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -567.653706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549575 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -160.478355 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -555.699218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066351 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.002 local terms energy: -147.420694 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -545.032927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.032927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.731949 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.001 local terms energy: -153.135527 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -545.108878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612681 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.134 local terms energy: -153.588409 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.973 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: 385 Temperature: 1.200000 Total energy: -530.938560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389240 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.006 local terms energy: -137.171168 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -513.345965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726660 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.294 local terms energy: -130.520632 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -47.323 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -535.342682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786258 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.294 local terms energy: -131.185003 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -503.187417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498274 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.026 local terms energy: -131.372616 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -570.138142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483656 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.002 local terms energy: -156.973678 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -566.871295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.011810 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.000 local terms energy: -158.191674 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -565.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605866 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.219 local terms energy: -157.632254 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -550.153883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.153883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450234 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.027 local terms energy: -151.824149 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -547.912521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096474 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.006 local terms energy: -159.286981 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.775 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -538.634233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.937413 (E_RNA) where: Base-Base interactions energy: -390.154 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.001 local terms energy: -148.782822 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -505.491774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.491774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511899 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.011 local terms energy: -131.090509 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -533.439363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017712 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.292 local terms energy: -137.931382 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -514.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956773 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.033 local terms energy: -132.057418 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -514.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105052 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.280 local terms energy: -135.122383 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.982 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -572.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643242 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.050 local terms energy: -150.916051 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.253 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -575.065781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714746 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.239 local terms energy: -155.798853 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.205 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: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -568.079530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768248 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.004 local terms energy: -164.422089 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -547.600155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195042 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.037 local terms energy: -147.209308 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -50.467 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -540.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131191 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -149.033 Base-Backbone interact. energy: 1.461 local terms energy: -148.500207 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -513.690417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110855 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.212 local terms energy: -139.675230 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -520.597048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540085 (E_RNA) where: Base-Base interactions energy: -376.398 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.004 local terms energy: -145.138058 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -530.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214863 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.019 local terms energy: -147.777861 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -509.910327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.910327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586250 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.004 local terms energy: -133.271674 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -507.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090786 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.018 local terms energy: -126.692893 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -47.280 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -579.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109248 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.713879 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.170 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -573.572874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.572874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086039 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -162.371776 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -543.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964705 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.069 local terms energy: -141.266045 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -560.346107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425328 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.016 local terms energy: -155.850886 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -539.626135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864852 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.005 local terms energy: -148.900018 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -513.703871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008674 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.002 local terms energy: -133.650142 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -42.647 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -536.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007075 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.064 local terms energy: -139.306578 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -519.354074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091393 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.005 local terms energy: -141.811085 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -527.777558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205020 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.003 local terms energy: -136.183332 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -520.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214206 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.003 local terms energy: -137.875273 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -45.108 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -580.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496780 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.309 local terms energy: -166.595359 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -577.414858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694157 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.173 local terms energy: -165.214275 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -554.598127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792359 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.017 local terms energy: -161.442498 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 2.194 (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: 389 Temperature: 1.050000 Total energy: -563.660355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848842 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.164 local terms energy: -158.345880 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -549.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753080 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.011 local terms energy: -153.161946 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.503 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -538.350143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992227 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.104 local terms energy: -149.161078 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.243 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -511.916331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932128 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.148 local terms energy: -137.354948 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -521.740003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525425 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.071 local terms energy: -144.898110 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -510.511958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910227 (E_RNA) where: Base-Base interactions energy: -362.603 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.307 local terms energy: -148.000484 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -44.189 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -520.648373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.648373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.475844 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.641 local terms energy: -144.055068 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -582.107242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294050 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.002 local terms energy: -165.018061 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -573.429534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803455 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.218 local terms energy: -163.610105 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -560.369939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433007 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.019 local terms energy: -150.340377 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -557.488722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160492 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.243 local terms energy: -160.268942 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -553.170720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601105 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.005 local terms energy: -150.376869 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -545.092975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807267 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.002 local terms energy: -153.087154 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -528.413589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.413589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481438 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -139.820 Base-Backbone interact. energy: 0.237 local terms energy: -145.914368 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -507.990278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507271 (E_RNA) where: Base-Base interactions energy: -366.044 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.005 local terms energy: -143.458466 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -530.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187621 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.002 local terms energy: -136.276967 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.181 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -493.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086650 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.583 local terms energy: -141.857566 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -579.793792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011341 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.001 local terms energy: -168.965555 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.440674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614730 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -164.812494 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -558.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638741 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.001 local terms energy: -143.537813 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -561.114801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383736 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.159 local terms energy: -150.714047 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -545.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629405 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.004 local terms energy: -157.942965 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.323 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -534.246393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.246393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351086 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.002 local terms energy: -144.811887 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -551.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.528429 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.016 local terms energy: -158.994077 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -525.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.736414 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.869 local terms energy: -140.873893 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -492.020882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113778 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.015 local terms energy: -131.546770 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -46.272 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -516.155180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496808 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.125 local terms energy: -128.847196 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -45.576 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -585.288760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582200 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.604547 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.613 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -572.180022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217902 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.001 local terms energy: -156.829039 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.240 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -554.567262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201881 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.003 local terms energy: -141.180150 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.035 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -559.467648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098786 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.003 local terms energy: -154.970742 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.682 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: 392 Temperature: 1.100000 Total energy: -554.813314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172158 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.008 local terms energy: -159.158250 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -542.879977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071771 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.001 local terms energy: -146.087155 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.963 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -537.822437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.182902 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.010 local terms energy: -147.703673 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -47.077 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -539.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.502058 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.878 local terms energy: -139.365792 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -505.610201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.167882 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.040 local terms energy: -136.649356 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -500.760777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455273 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.109 local terms energy: -135.464397 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.041 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -579.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500115 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.006 local terms energy: -173.550847 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.161 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -578.600147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917837 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.454 local terms energy: -161.624920 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046440 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.001 local terms energy: -150.390549 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.698 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -565.357429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896942 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.049 local terms energy: -163.903073 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -543.493160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679874 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.039 local terms energy: -154.528455 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -549.147301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.610029 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.000 local terms energy: -155.939775 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -528.577384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.259903 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.012 local terms energy: -145.039720 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -48.810 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -550.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442563 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.043 local terms energy: -154.769971 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -506.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854053 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.206 local terms energy: -139.973755 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -508.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.684261 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.425 local terms energy: -142.634088 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -588.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543471 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.002 local terms energy: -161.993848 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.443 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -575.022607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260884 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.645372 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.055 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -567.460197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743545 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.001 local terms energy: -161.064804 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -551.554020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597760 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.001 local terms energy: -148.769318 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.611 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -555.879338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405043 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.020 local terms energy: -157.033026 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -532.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107696 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.061 local terms energy: -148.074638 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -537.105624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375271 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.329 local terms energy: -141.030705 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -510.491655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036520 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.058 local terms energy: -140.911719 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -514.348782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922595 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -141.193 Base-Backbone interact. energy: 0.299 local terms energy: -146.875017 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -499.473899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916552 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.017 local terms energy: -125.124116 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -580.173885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235339 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.699904 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -572.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571283 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.140 local terms energy: -151.014320 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.120392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602967 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.002 local terms energy: -158.885136 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -559.981804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225149 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.027 local terms energy: -156.272503 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -552.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456542 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.003 local terms energy: -148.756319 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -549.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.387620 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.005 local terms energy: -149.999785 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -50.019 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -548.839734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585929 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.012 local terms energy: -153.234781 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -545.925091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317505 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.042 local terms energy: -154.629914 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.741 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -503.234952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.234952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754757 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.038 local terms energy: -138.967333 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -506.094697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871716 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.158 local terms energy: -133.942149 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -577.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388042 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.000 local terms energy: -156.318338 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.449 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102441 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.474993 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.152 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -566.054762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345075 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.183562 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -564.319583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614119 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.024 local terms energy: -162.751775 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.856 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -555.118395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561208 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.001 local terms energy: -160.994690 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -549.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505092 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.073 local terms energy: -146.232795 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -537.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078905 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.020 local terms energy: -146.641572 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -530.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273753 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.588 local terms energy: -138.864322 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -50.496 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -513.307226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.307226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194702 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.006 local terms energy: -138.902138 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -506.092320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423547 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.003 local terms energy: -131.788276 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -43.304 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -581.214247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536928 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.000 local terms energy: -162.817161 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747512 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -161.338 Base-Backbone interact. energy: 0.041 local terms energy: -156.444036 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.668 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -570.980384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457423 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.001 local terms energy: -153.948532 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.802 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -560.426771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868763 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.122 local terms energy: -154.413358 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.487144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317341 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.044 local terms energy: -146.908091 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -48.886 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -539.408502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970621 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.087 local terms energy: -144.286929 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -536.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753899 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -138.452991 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -530.707455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121824 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.002 local terms energy: -141.598410 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -528.000766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161287 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.025 local terms energy: -139.625113 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -496.888927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646995 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -141.515 Base-Backbone interact. energy: 0.305 local terms energy: -128.175440 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -574.965106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006876 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -157.150773 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.803 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -579.268425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782800 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.001 local terms energy: -170.262190 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -565.986747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413714 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.002 local terms energy: -162.727997 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -555.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465957 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.007 local terms energy: -147.855052 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -557.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097176 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.286 local terms energy: -159.162009 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -524.396253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335897 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.025 local terms energy: -130.427593 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -545.842337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525884 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.219 local terms energy: -157.755137 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -516.678705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.644299 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.015 local terms energy: -134.658261 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.966 (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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -509.465255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.465255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.642435 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.315 local terms energy: -140.252847 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -499.238574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392910 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.017 local terms energy: -112.176267 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -574.653354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341625 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.000 local terms energy: -157.014810 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -47.908 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -570.279860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960501 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.000 local terms energy: -151.731418 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.757 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -561.714739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786202 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.333 local terms energy: -159.738947 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.637 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -568.926944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063783 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.001 local terms energy: -153.989341 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.395 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -550.483010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571272 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.239 local terms energy: -147.801558 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -556.772103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428402 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.001 local terms energy: -152.789237 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.179 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -529.732398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.268137 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.024 local terms energy: -153.076706 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.551 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -532.358691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.668475 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.020 local terms energy: -144.036562 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -512.747337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.747337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512833 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.106 local terms energy: -131.805959 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -507.941147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417943 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.241 local terms energy: -132.439422 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.040 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -584.738269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770595 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.001 local terms energy: -166.156369 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -578.994581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115331 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.000 local terms energy: -162.558992 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -573.285308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385528 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.520926 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -559.628523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853732 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.009 local terms energy: -156.396268 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.276519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511036 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.001 local terms energy: -154.085392 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -542.395963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.395963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530042 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.001 local terms energy: -149.210131 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -544.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098201 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.004 local terms energy: -148.368113 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.958 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -514.119982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.998570 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.115 local terms energy: -140.319512 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -522.137382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.137382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796686 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.020 local terms energy: -140.094286 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -507.729167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.729167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363998 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.005 local terms energy: -133.741751 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -47.508 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -585.499745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728975 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.294 local terms energy: -170.181543 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -572.788909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116539 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.001 local terms energy: -164.987425 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -562.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785864 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.003 local terms energy: -156.494732 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -562.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561808 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.213 local terms energy: -157.942519 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -568.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566786 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.000 local terms energy: -147.602773 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.875 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -547.111260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535448 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.020 local terms energy: -150.392540 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -537.872450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811689 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.033 local terms energy: -149.918757 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -51.819 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -531.125274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389695 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -146.892 Base-Backbone interact. energy: -1.166 local terms energy: -141.873816 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -511.577401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788596 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.002 local terms energy: -123.674464 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -45.591 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -534.088218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410629 (E_RNA) where: Base-Base interactions energy: -395.276 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.007 local terms energy: -139.127855 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -51.614 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -584.923630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997482 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -170.795311 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -574.821193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192249 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.011077 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.444 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -572.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356439 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.001 local terms energy: -161.570309 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -560.339009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891180 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.816 local terms energy: -160.198780 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.236 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -553.482514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692473 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.085 local terms energy: -154.115330 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -553.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783477 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.003 local terms energy: -155.217594 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -549.477291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.780530 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.001 local terms energy: -146.513922 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -545.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525337 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.002 local terms energy: -150.582507 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -522.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.078674 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.002 local terms energy: -144.984489 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -521.695601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297235 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.240 local terms energy: -132.076333 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -579.220521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427727 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.218 local terms energy: -161.720987 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -583.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304410 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -162.942 Base-Backbone interact. energy: 1.718 local terms energy: -172.049546 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.388 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -575.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092643 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.002 local terms energy: -164.867607 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -558.253541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739691 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.004 local terms energy: -153.422732 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.232 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -545.704593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221211 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.008 local terms energy: -152.801498 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -546.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678666 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.790 local terms energy: -150.919228 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -538.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097839 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.857 local terms energy: -139.308083 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -539.433990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.433990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068871 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -146.343 Base-Backbone interact. energy: 0.194 local terms energy: -150.036376 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -517.636618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.636618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267906 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.082 local terms energy: -143.868999 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -465.516226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950009 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.160 local terms energy: -137.576337 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -584.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799920 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.000 local terms energy: -161.747172 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -565.062248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693593 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.160 local terms energy: -158.565482 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -568.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479622 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.613 local terms energy: -162.541899 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.504 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: 404 Temperature: 1.050000 Total energy: -562.907574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524480 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.583 local terms energy: -149.877119 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -548.853228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.853228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806078 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.477 local terms energy: -148.749744 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.314 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401903 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.002 local terms energy: -155.582966 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -531.766768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.766768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.605372 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.295 local terms energy: -141.639696 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -529.534338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266917 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.247 local terms energy: -136.153130 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -49.389 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -514.027421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817281 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.005 local terms energy: -145.750583 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -478.614750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088699 (E_RNA) where: Base-Base interactions energy: -348.161 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.002 local terms energy: -131.925023 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -584.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750442 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.003 local terms energy: -163.003385 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.398 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -566.316230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587491 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.003 local terms energy: -154.628713 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.869 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -579.709312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452585 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.006 local terms energy: -160.811133 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.593 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -556.322179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868924 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.006 local terms energy: -158.025169 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.174 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -556.037584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513016 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.348039 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.889 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -547.761423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031933 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.001 local terms energy: -147.382332 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -542.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599924 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.286 local terms energy: -146.770185 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.663 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -519.638708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.638708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885537 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.007 local terms energy: -137.965789 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -522.420165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.420165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.753040 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.008 local terms energy: -135.143528 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -466.737416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898663 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.023 local terms energy: -123.726585 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -579.950664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160316 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.001 local terms energy: -175.060198 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -577.997988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450471 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.716919 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -571.075619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719223 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.009 local terms energy: -159.485809 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -52.239 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -557.812786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877821 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.003 local terms energy: -149.639528 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.297 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: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.783252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559236 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -145.974613 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.419 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -524.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162623 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.001 local terms energy: -141.337686 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 1.498 (S_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: 406 Temperature: 1.200000 Total energy: -533.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995976 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.001 local terms energy: -145.370294 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -519.363006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.945904 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.002 local terms energy: -142.109450 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -523.856544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.856544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344778 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.001 local terms energy: -149.826826 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -477.975464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506811 (E_RNA) where: Base-Base interactions energy: -339.318 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.003 local terms energy: -141.612192 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -582.039867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874169 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -166.118097 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -583.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492714 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.588 local terms energy: -166.023242 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.544 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: 407 Temperature: 1.000000 Total energy: -564.849670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964201 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.001 local terms energy: -153.406552 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -557.965486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127951 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.070840 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -551.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446103 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.003 local terms energy: -145.051593 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -523.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218798 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.001 local terms energy: -136.525176 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -550.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.280444 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.001 local terms energy: -149.807145 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.636 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -525.232672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953481 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.001 local terms energy: -140.971930 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -529.713807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122740 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.004 local terms energy: -146.173835 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -49.860 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -457.115266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.115266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.456684 (E_RNA) where: Base-Base interactions energy: -331.082 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.218 local terms energy: -128.157217 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -40.225 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -579.106817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380110 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.264327 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -576.069473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314414 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.004 local terms energy: -167.548711 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.313 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -566.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384124 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.041 local terms energy: -163.429413 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.368 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: 10 ===================================== Write number: 408 Temperature: 1.050000 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: -556.391909 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.001 local terms energy: -156.405189 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.487 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -546.845693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182700 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.148 local terms energy: -134.965841 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -537.135780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638663 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.003 local terms energy: -139.725549 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -554.809880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336883 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.041 local terms energy: -150.034417 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.402 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -523.406641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.406641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857964 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.005 local terms energy: -139.067745 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -519.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912748 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.003 local terms energy: -139.328157 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -476.048726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.774872 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.049 local terms energy: -115.287325 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -582.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787769 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.156 local terms energy: -157.647160 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -573.496895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966351 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.001 local terms energy: -161.545700 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -565.058837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641275 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.002 local terms energy: -160.423299 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -550.289195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.289195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040777 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.003 local terms energy: -149.890355 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -555.945418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070779 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.003 local terms energy: -150.854226 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -551.606971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127655 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.238 local terms energy: -155.328207 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.672 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -542.116883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529499 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.159 local terms energy: -146.044440 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -526.943662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.943662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718173 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.004 local terms energy: -140.669124 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -519.389293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.171300 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.124 local terms energy: -144.762286 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.059 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -463.078604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.078604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.279389 (E_RNA) where: Base-Base interactions energy: -338.139 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.039 local terms energy: -126.101452 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -583.659111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758998 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.000 local terms energy: -160.923175 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -47.725 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -578.383551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501801 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.005 local terms energy: -159.503669 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.305 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -570.541155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918423 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.160 local terms energy: -164.904521 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.899 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -560.988176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317862 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.003 local terms energy: -150.543335 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -550.743792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097939 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.008 local terms energy: -145.601281 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -550.120306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058935 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.169 local terms energy: -152.670889 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.067 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -547.408229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729548 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.004 local terms energy: -140.859888 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -521.547149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921466 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.193 local terms energy: -137.864969 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -517.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105258 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.002 local terms energy: -125.106993 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -471.003193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.003193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136990 (E_RNA) where: Base-Base interactions energy: -352.653 where: short stacking energy: -125.218 Base-Backbone interact. energy: 3.771 local terms energy: -123.254518 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -36.012 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -583.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094521 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.590 local terms energy: -166.334114 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.448 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: 411 Temperature: 0.950000 Total energy: -570.086024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628002 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.002 local terms energy: -160.226133 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.649 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: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -563.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473371 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.002 local terms energy: -155.720583 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -559.560317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773209 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.241 local terms energy: -154.395760 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -554.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948710 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.002 local terms energy: -146.118807 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.067 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -545.521862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737834 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.589 local terms energy: -156.895597 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 1.216 (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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -538.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834654 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.127 local terms energy: -148.241878 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -527.686074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320567 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.000 local terms energy: -139.310934 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -522.853617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344174 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -144.882 Base-Backbone interact. energy: 1.054 local terms energy: -138.838550 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -48.621 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -453.675913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.134797 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.069 local terms energy: -135.382292 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -587.440173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937780 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.001 local terms energy: -172.092506 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.947 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -579.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076225 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.000 local terms energy: -169.377575 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -570.294459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494080 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.020 local terms energy: -159.638367 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -563.062992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582969 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.004 local terms energy: -159.416225 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.813 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -545.285472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.285472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.731179 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.004 local terms energy: -142.684013 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.794 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -533.841643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539595 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.016 local terms energy: -147.808214 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -550.139588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997119 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.251 local terms energy: -148.619238 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -52.694 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -531.209846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736875 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.001 local terms energy: -158.447422 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -481.246748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733531 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.023 local terms energy: -137.286014 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -502.085325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.085325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.815997 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.003 local terms energy: -123.865983 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -47.654 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -585.940550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068138 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.000 local terms energy: -173.780152 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.776 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -567.113378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592058 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.003 local terms energy: -162.619551 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.673 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -570.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015805 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.240 local terms energy: -160.585973 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -559.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.588487 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.004 local terms energy: -145.467538 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.737 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: 413 Temperature: 1.100000 Total energy: -552.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248579 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.083 local terms energy: -142.013621 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -551.993528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335566 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.010 local terms energy: -154.924353 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -536.265522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080808 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.010 local terms energy: -145.505890 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -538.886534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.886534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414575 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.007 local terms energy: -152.451660 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -462.433202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.483518 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.464 local terms energy: -120.800762 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -520.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.361190 (E_RNA) where: Base-Base interactions energy: -384.246 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.001 local terms energy: -137.114965 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.633102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900123 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.001 local terms energy: -171.282935 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.819 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -558.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606617 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.000 local terms energy: -154.188399 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -45.880 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -559.094799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336657 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.247 local terms energy: -160.278223 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -561.215534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396327 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.005 local terms energy: -157.582470 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -554.999013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784431 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.098 local terms energy: -152.352577 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -540.927711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202121 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.002 local terms energy: -136.219167 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -536.349599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.349599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643593 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.004 local terms energy: -150.153872 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -528.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.865514 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.005 local terms energy: -143.692516 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -505.919917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933604 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.004 local terms energy: -138.634956 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -427.795785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.795785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.297185 (E_RNA) where: Base-Base interactions energy: -327.936 where: short stacking energy: -121.433 Base-Backbone interact. energy: 1.360 local terms energy: -106.721366 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -580.563379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632958 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.002 local terms energy: -158.031234 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -578.398429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658518 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.000 local terms energy: -171.912157 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.433 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -571.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089775 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.002 local terms energy: -161.629259 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -559.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016097 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.008 local terms energy: -161.841618 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.617 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -555.999066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726607 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.288 local terms energy: -148.202601 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -546.693373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.693373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215598 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.006 local terms energy: -150.984543 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -528.837899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875751 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.013 local terms energy: -140.633179 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -527.255105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682969 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.004 local terms energy: -141.749920 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -530.810336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176954 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.001 local terms energy: -146.725103 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.879 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -432.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.608323 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.100 local terms energy: -120.628429 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -578.930876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204281 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.897278 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.263 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -581.664738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323091 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.000 local terms energy: -164.988567 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.572 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -568.977678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764195 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.007 local terms energy: -155.005981 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.145201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220360 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.756023 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.760 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -555.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589488 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.280 local terms energy: -158.289377 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -544.124163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543582 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.014 local terms energy: -153.337332 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -540.675901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201602 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.022 local terms energy: -149.976538 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -527.857781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.857781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225298 (E_RNA) where: Base-Base interactions energy: -389.640 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.243 local terms energy: -138.342872 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -446.246499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.246499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746344 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -111.793 Base-Backbone interact. energy: 1.295 local terms energy: -123.960006 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -517.646092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081673 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.003 local terms energy: -129.772575 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -48.897 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -583.228672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335128 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.124 local terms energy: -168.717647 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -50.949 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.747242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137243 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.000 local terms energy: -166.409932 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.169 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -564.311242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865810 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.169 local terms energy: -161.843074 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -560.711046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.711046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440571 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.002 local terms energy: -154.231871 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -545.499626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773377 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.082 local terms energy: -154.402187 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -533.588178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.813965 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -145.195 Base-Backbone interact. energy: 2.111 local terms energy: -146.321237 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -535.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179208 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.791 local terms energy: -144.992514 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -519.699621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169986 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.326 local terms energy: -133.303045 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -465.786907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775505 (E_RNA) where: Base-Base interactions energy: -335.624 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.419 local terms energy: -135.388630 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -517.436812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161485 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.004 local terms energy: -132.518292 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.086 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -586.494549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677595 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.000 local terms energy: -167.719307 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.164 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -577.478864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442314 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.003 local terms energy: -164.586382 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -52.976 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -563.817319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093860 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.020 local terms energy: -154.846578 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -558.661178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114216 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.244 local terms energy: -152.100162 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -552.833965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090105 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.001 local terms energy: -151.832584 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -50.130 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -544.403803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.075043 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.022 local terms energy: -142.318962 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -535.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.139014 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.004 local terms energy: -148.590728 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -515.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322858 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.004 local terms energy: -135.639198 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -48.878 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -523.354316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588995 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.240 local terms energy: -141.802555 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -503.250894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667811 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.188 local terms energy: -131.631558 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -577.669206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995885 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.002 local terms energy: -165.442860 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -572.758921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955571 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.901974 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -570.739219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012693 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.123 local terms energy: -161.522341 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -562.068828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269249 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.006 local terms energy: -152.112577 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -554.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492696 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.001 local terms energy: -144.110610 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -534.504120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368387 (E_RNA) where: Base-Base interactions energy: -385.265 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.044 local terms energy: -150.059144 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -532.445548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.445548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912986 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.051 local terms energy: -141.106467 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -526.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844604 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.001 local terms energy: -143.212302 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -47.646 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -506.883594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.883594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263490 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.004 local terms energy: -130.869434 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -515.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435661 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.001 local terms energy: -138.072065 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -574.689292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716050 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.123 local terms energy: -162.961100 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -588.793082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071128 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.004 local terms energy: -166.970205 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -569.860592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476510 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.002 local terms energy: -159.780031 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -550.592794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159777 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.043 local terms energy: -155.130207 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -543.327470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802049 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.004 local terms energy: -144.783883 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -47.962 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -546.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412716 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.002 local terms energy: -146.666474 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -549.846277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096961 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.022 local terms energy: -142.963064 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -514.284088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.759441 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.005 local terms energy: -126.308750 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -492.428777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634496 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.578 local terms energy: -129.800446 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -520.043851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.043851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082623 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.560 local terms energy: -129.913022 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -578.961294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406065 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.001 local terms energy: -159.814546 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -578.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325770 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.414 local terms energy: -166.886962 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -568.467304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176970 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.002 local terms energy: -161.548170 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -549.740786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460206 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.006 local terms energy: -148.592583 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.715 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -544.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838570 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.003 local terms energy: -143.524115 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -553.189412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.543116 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.122 local terms energy: -152.822552 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -540.182679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833763 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.001 local terms energy: -149.810745 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -495.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.526705 (E_RNA) where: Base-Base interactions energy: -363.675 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.139 local terms energy: -133.713676 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -494.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.287610 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.031 local terms energy: -119.476010 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -506.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.979546 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.002 local terms energy: -143.430230 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -580.071803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308778 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.242 local terms energy: -165.322494 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -563.984562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785089 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.047 local terms energy: -162.417828 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.024 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -568.586207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908647 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.003 local terms energy: -167.521090 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -563.441007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010161 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.310 local terms energy: -158.685155 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -552.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152228 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.014 local terms energy: -152.449916 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.032 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079113 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.004 local terms energy: -136.081799 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -540.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887149 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.006 local terms energy: -150.371322 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -510.614644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.248815 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.032 local terms energy: -139.952534 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -523.756430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.756430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290439 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.295 local terms energy: -136.876992 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.563 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -475.478383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.478383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.474241 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.004 local terms energy: -123.285079 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -579.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298706 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.374486 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -569.164153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474552 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.003 local terms energy: -158.762665 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -566.647164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763949 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.006 local terms energy: -154.840249 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -562.102094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472995 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.631 local terms energy: -153.341557 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -540.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555630 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.020 local terms energy: -143.196074 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -543.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196497 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.001 local terms energy: -151.930424 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -540.400173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876774 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.949867 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -517.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597803 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.042 local terms energy: -135.647311 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -495.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156636 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.077 local terms energy: -132.151291 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -45.013 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -512.643529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112822 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.219 local terms energy: -136.221460 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -577.788032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012039 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.002 local terms energy: -160.675631 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -560.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163575 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.723 local terms energy: -156.064825 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -564.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787285 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.032795 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.845 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -554.779487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222449 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.003 local terms energy: -157.520381 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -561.313820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452375 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.001 local terms energy: -154.231397 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -531.876586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044806 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.084 local terms energy: -141.900455 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -535.885218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.589926 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.004 local terms energy: -135.719646 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -49.756 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: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303161 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.166 local terms energy: -150.951667 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -520.116426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356440 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.005 local terms energy: -145.249379 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.244 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -497.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153626 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.006 local terms energy: -121.018171 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 1.334 (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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -585.581407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036984 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.002 local terms energy: -166.839561 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -572.959932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605425 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.000 local terms energy: -161.477418 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -562.703822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992243 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.001 local terms energy: -153.660925 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -553.392838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518914 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.001 local terms energy: -140.149264 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -554.908639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272941 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.104 local terms energy: -154.831168 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -545.680435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942553 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.008 local terms energy: -145.733895 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -526.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474432 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.230 local terms energy: -136.061204 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -543.188349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413349 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.000 local terms energy: -150.407504 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -529.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180719 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.001 local terms energy: -147.374854 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.863 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -504.603388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.603388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980527 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.008 local terms energy: -137.768662 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. 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: -586.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184738 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.000 local terms energy: -163.930007 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -590.036642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243342 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.004188 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -564.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384905 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.126 local terms energy: -152.789261 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.478 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: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -559.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623656 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.000 local terms energy: -151.157359 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -554.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165481 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.008 local terms energy: -159.297804 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -551.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071005 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.127 local terms energy: -154.358864 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -540.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504594 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.058 local terms energy: -140.289557 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -518.502463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054617 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -147.601 Base-Backbone interact. energy: 0.248 local terms energy: -136.588272 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -486.533402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112205 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.195 local terms energy: -116.593943 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -506.943724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411300 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.216 local terms energy: -141.865227 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -590.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905024 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.002 local terms energy: -161.179610 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -594.500815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553916 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.124 local terms energy: -166.029157 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.829 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -569.513182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829391 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.006 local terms energy: -161.030352 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.561 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -565.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462245 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.002 local terms energy: -163.609828 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.799 (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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -553.092129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531798 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -152.255 Base-Backbone interact. energy: 0.202 local terms energy: -155.638278 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -545.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653363 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.002 local terms energy: -148.879453 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -49.650 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -534.611660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897822 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.015 local terms energy: -140.733951 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -518.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685689 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.048 local terms energy: -139.228979 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -45.062 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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -483.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.876676 (E_RNA) where: Base-Base interactions energy: -352.772 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.033 local terms energy: -132.085857 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -505.867044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476819 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -141.666 Base-Backbone interact. energy: 5.900 local terms energy: -140.094365 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -46.813 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -578.199980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411401 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.002 local terms energy: -159.107029 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -576.030256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114535 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.002 local terms energy: -161.485194 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -52.561 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -572.865096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137356 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.632 local terms energy: -154.181881 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -558.928744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070741 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.004 local terms energy: -161.558089 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -543.220273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002830 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.072 local terms energy: -149.336107 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -51.154 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -543.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935050 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -158.038 Base-Backbone interact. energy: 0.591 local terms energy: -145.006548 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -528.664390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.376772 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.029 local terms energy: -148.047449 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.197797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.791212 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.019 local terms energy: -150.088699 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -527.572701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093716 (E_RNA) where: Base-Base interactions energy: -389.206 where: short stacking energy: -149.434 Base-Backbone interact. energy: 0.589 local terms energy: -139.476737 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -502.874671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.332230 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.314 local terms energy: -136.034416 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -579.224240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619119 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.001 local terms energy: -162.547155 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.540741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.831628 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.001 local terms energy: -165.753532 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -53.425 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -568.149202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263217 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.454 local terms energy: -156.933684 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -47.435 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -541.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.915257 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.012 local terms energy: -152.438646 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.802 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -553.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916893 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.005 local terms energy: -150.397197 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -543.727839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158222 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.009 local terms energy: -154.534330 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -546.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943999 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.070 local terms energy: -144.260837 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.080 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -537.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.198864 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.035 local terms energy: -143.415072 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -512.409573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406010 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.009 local terms energy: -143.706575 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -500.082184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081876 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.467 local terms energy: -134.337258 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -584.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704112 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.156 local terms energy: -165.847219 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -580.262224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433769 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.001 local terms energy: -167.399768 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -558.289349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.656752 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.009 local terms energy: -160.738000 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -564.643203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826388 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.002 local terms energy: -154.086781 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -554.977690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280119 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.000 local terms energy: -148.865398 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -534.618845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867999 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.218 local terms energy: -145.829702 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.958 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -542.060277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.492189 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.026 local terms energy: -154.097849 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.976592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.976592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.337884 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.005 local terms energy: -143.195544 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -49.072 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -512.627156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.166860 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -141.813 Base-Backbone interact. energy: 1.090 local terms energy: -137.159686 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -488.009270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.009270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717922 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.333 local terms energy: -129.748915 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -575.638187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267099 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.000 local terms energy: -167.240592 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.114 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.022826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167200 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.156 local terms energy: -168.621310 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -51.814 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -556.014148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575763 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -154.774125 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -562.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802968 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.155 local terms energy: -159.666278 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.931 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -549.839362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973027 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.710 local terms energy: -143.706094 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -555.041816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609345 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.486 local terms energy: -161.797779 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.962 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -537.200400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790674 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.002 local terms energy: -162.501472 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -535.466996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795743 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -153.214 Base-Backbone interact. energy: 0.728 local terms energy: -139.393231 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -517.212931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.212931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454653 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.001 local terms energy: -139.911129 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -484.433509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880143 (E_RNA) where: Base-Base interactions energy: -347.523 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.657 local terms energy: -138.699506 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -42.791 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -581.378361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746695 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.003 local terms energy: -161.051471 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -577.596637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049394 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.009 local terms energy: -162.283261 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -574.514575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869553 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.000 local terms energy: -158.490470 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -555.333841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511477 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.376 local terms energy: -147.891124 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -555.717702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000614 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.000 local terms energy: -152.954500 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -547.732236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148212 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.824 local terms energy: -146.686030 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -526.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652084 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.241 local terms energy: -139.926364 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -524.322678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705003 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.002 local terms energy: -136.357104 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.208 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -511.371486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.371486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112388 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.015 local terms energy: -134.591244 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.088472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038703 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.211 local terms energy: -131.489000 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -581.109120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278119 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.002 local terms energy: -169.506173 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -53.530 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -577.662269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956899 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -155.219737 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.584 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: 433 Temperature: 1.000000 Total energy: -569.119349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317245 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -153.809 Base-Backbone interact. energy: 0.319 local terms energy: -162.100104 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.347618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704079 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.002 local terms energy: -158.802809 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.558 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -560.088528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.088528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469922 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.000 local terms energy: -159.822214 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -536.122331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519220 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.001 local terms energy: -145.845087 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.415 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -528.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473733 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.001 local terms energy: -146.546471 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.950 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: 433 Temperature: 1.250000 Total energy: -513.360660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.904964 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.005 local terms energy: -137.977798 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 2.544 (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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -506.462914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695009 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.025 local terms energy: -144.913234 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -497.168572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.211024 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -131.633 Base-Backbone interact. energy: 1.952 local terms energy: -126.147698 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -44.297 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -576.718004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936872 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.001 local terms energy: -172.943656 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -50.306 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -580.305905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580939 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.001 local terms energy: -171.350927 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -569.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321684 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.238 local terms energy: -158.748765 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -550.245298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707887 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.003 local terms energy: -146.325211 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.702 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -564.438423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065821 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.612746 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -527.933895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686305 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.132 local terms energy: -148.699579 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -537.394932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674924 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.005 local terms energy: -140.264400 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -46.932 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -507.498180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424529 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.188 local terms energy: -137.811917 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 1.926 (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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -512.522135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097023 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.032 local terms energy: -131.172596 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -46.023 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -474.167984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583157 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -131.561 Base-Backbone interact. energy: 2.114 local terms energy: -112.442692 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -40.839 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -576.993443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205298 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.043 local terms energy: -164.414396 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.844 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: 435 Temperature: 0.950000 Total energy: -570.759175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990561 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.005 local terms energy: -160.392713 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -560.347034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533350 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.006 local terms energy: -149.591961 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -570.886767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060923 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.123 local terms energy: -157.895304 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.420 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -544.558776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239875 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.036 local terms energy: -146.494297 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.705 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -535.494159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163877 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.123 local terms energy: -150.357611 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.734 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -539.126969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702979 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.001 local terms energy: -145.363975 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -512.664275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.664275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.528896 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.090 local terms energy: -137.285764 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -501.091640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205985 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.089 local terms energy: -130.676547 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -43.909 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -476.041266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.041266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.606343 (E_RNA) where: Base-Base interactions energy: -355.664 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.751 local terms energy: -120.191765 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -42.977 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -587.944957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303787 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -172.226616 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -572.495600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798880 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.001 local terms energy: -160.571148 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -571.868695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153882 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -163.996 Base-Backbone interact. energy: -1.217 local terms energy: -157.009502 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -563.975090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618783 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.003 local terms energy: -163.317899 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -549.468437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938464 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.020 local terms energy: -144.724468 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -534.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585479 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.027 local terms energy: -144.772533 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.044 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -536.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770767 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.002 local terms energy: -144.594349 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -515.785090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.785090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.905403 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.027 local terms energy: -139.185414 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -509.514421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954273 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -141.491 Base-Backbone interact. energy: 0.320 local terms energy: -125.414457 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -46.498 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -457.575075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.575075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383033 (E_RNA) where: Base-Base interactions energy: -335.012 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.227 local terms energy: -126.144107 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -581.325669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481020 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.122 local terms energy: -169.439666 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -583.611726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786813 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.875187 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.967 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -565.580540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848337 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.124610 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.062 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -563.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805674 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.000 local terms energy: -161.561789 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -554.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383787 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.122 local terms energy: -151.686434 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -540.026185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601235 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.066 local terms energy: -145.533966 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.252 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -533.444670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.444670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.761995 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.003 local terms energy: -150.626556 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -519.419083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191879 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.071 local terms energy: -136.855142 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.549 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -510.208812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.542572 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.316 local terms energy: -131.659115 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -481.013446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.356011 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.087 local terms energy: -128.402371 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -587.577751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821436 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -162.979939 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -584.824373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059925 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.002 local terms energy: -165.159573 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -558.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175130 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.826353 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -550.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039270 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.215 local terms energy: -150.940139 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -550.839221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206494 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.049 local terms energy: -148.377769 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -541.756150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945502 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.009 local terms energy: -147.692483 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.267 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -520.798608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.798608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.413653 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.157 local terms energy: -133.878781 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.643 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -518.341357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619884 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.015 local terms energy: -137.427230 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -511.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609314 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.113 local terms energy: -136.293906 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -478.296111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.330585 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.128 local terms energy: -120.806281 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -577.554268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979657 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.002 local terms energy: -173.957235 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -52.697 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -578.030348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708295 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.164 local terms energy: -163.768174 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -565.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814261 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.086 local terms energy: -159.941006 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.737 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -560.700121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112048 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.000 local terms energy: -155.774539 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -544.562417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131985 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.007 local terms energy: -141.950980 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -546.452393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747781 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.002 local terms energy: -151.408450 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.152 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: 439 Temperature: 1.200000 Total energy: -517.297078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.438889 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.002 local terms energy: -131.232675 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -535.074528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927119 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.308 local terms energy: -152.097787 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -508.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.747802 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.159 local terms energy: -142.820213 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -46.394 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -485.881170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706793 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.488 local terms energy: -137.194993 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -588.291592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428932 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.965008 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -580.530900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675602 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.001 local terms energy: -169.175679 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -51.337 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: 440 Temperature: 1.000000 Total energy: -557.715389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144184 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.001 local terms energy: -143.883957 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -560.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054767 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.001 local terms energy: -146.596462 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -554.007961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559730 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.003 local terms energy: -151.928211 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -540.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647925 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.003 local terms energy: -148.184722 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -528.124956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648159 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.045 local terms energy: -150.204891 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -511.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219839 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.130 local terms energy: -124.315456 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -522.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.722515 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.001 local terms energy: -134.341637 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -48.782 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -474.706024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749409 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.375 local terms energy: -117.598194 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -5.262 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -580.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173175 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.000 local terms energy: -164.171961 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -578.476179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558256 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.000 local terms energy: -170.246033 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -563.259024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827624 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.002 local terms energy: -151.468635 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -51.336 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -560.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189732 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.007 local terms energy: -154.176417 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -555.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063971 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.004 local terms energy: -154.506948 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -51.424 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -551.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009972 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.001 local terms energy: -152.110396 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.259 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -530.638643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.638643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346565 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.003 local terms energy: -153.602806 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.721588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453075 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.003 local terms energy: -131.968413 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -517.565319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207768 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.217 local terms energy: -129.561301 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -487.857073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392775 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.213 local terms energy: -124.600727 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.171 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -582.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855767 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.000 local terms energy: -165.982180 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -582.540124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921862 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.041 local terms energy: -163.853112 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.633 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: 442 Temperature: 1.000000 Total energy: -572.238807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737228 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -161.335407 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -552.423277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639584 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.001 local terms energy: -146.984583 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -556.696160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929911 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.000 local terms energy: -156.287172 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -539.528176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963769 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.010 local terms energy: -146.902297 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -50.801 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -546.540937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146330 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.002 local terms energy: -154.918427 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -521.559485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.559485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097320 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.038 local terms energy: -138.289778 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -48.818 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -517.389465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.389465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355932 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.020 local terms energy: -131.742384 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299928 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.028 local terms energy: -113.602545 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.610 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -579.792529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890481 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.007 local terms energy: -160.015819 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -573.806317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984196 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.002 local terms energy: -157.478413 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -567.438839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738989 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.004 local terms energy: -155.414422 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.196 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -563.425640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.567106 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.000 local terms energy: -147.336294 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -547.857240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937873 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.318 local terms energy: -149.660819 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -543.964126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253910 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.001 local terms energy: -149.339266 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -532.931610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.931610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423482 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.163 local terms energy: -139.272758 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -521.599781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114165 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.030 local terms energy: -138.668050 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -48.418 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -512.826299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224658 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.315 local terms energy: -133.150311 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -499.675895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.675895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927286 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.010 local terms energy: -116.508408 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -579.227796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351241 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.005 local terms energy: -163.699615 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -571.825977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059988 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -155.121 Base-Backbone interact. energy: 0.212 local terms energy: -162.353087 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -553.777116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380748 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.046 local terms energy: -151.889375 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.604 (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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -567.802101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135412 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.163 local terms energy: -162.548008 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -549.264436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461305 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.021 local terms energy: -145.025589 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.042 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -550.571249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136744 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.003 local terms energy: -147.046153 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -48.407 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -522.924381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884964 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.006 local terms energy: -133.046783 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.087 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -528.659903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243332 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.123 local terms energy: -141.542377 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -496.950737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.950737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823395 (E_RNA) where: Base-Base interactions energy: -364.109 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.004 local terms energy: -134.556304 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -517.422212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225454 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.039 local terms energy: -138.639970 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -587.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507429 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.283863 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -572.155032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490549 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.581904 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098916 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.006 local terms energy: -155.867071 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.512 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -568.776454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644095 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.000 local terms energy: -162.269504 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.823 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -543.250785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648923 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.303 local terms energy: -141.214681 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -48.632 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -550.875119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328931 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.302171 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -527.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822348 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.001 local terms energy: -153.086996 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -45.891 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.700262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.652336 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.225 local terms energy: -127.969693 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -524.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887458 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.003 local terms energy: -126.804056 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -494.894592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.894592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300689 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.003 local terms energy: -129.336622 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -45.447 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -575.924014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710269 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.006 local terms energy: -162.248062 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.422 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: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -575.231112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743970 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.412 local terms energy: -159.614221 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.750 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -558.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230935 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.004 local terms energy: -161.272887 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.952 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -570.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466398 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.003 local terms energy: -162.609842 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -544.040160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274960 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.006 local terms energy: -149.547748 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -545.148984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369124 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.291 local terms energy: -147.755585 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -521.472350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963146 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.015 local terms energy: -128.829272 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -517.346044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926158 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -144.550 Base-Backbone interact. energy: -0.290 local terms energy: -138.230345 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -499.252236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.252236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103053 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.030 local terms energy: -146.436373 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -509.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942783 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.002 local terms energy: -139.666093 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -582.864672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980965 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.003 local terms energy: -168.634669 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -569.559053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958435 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.000 local terms energy: -155.462150 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -554.684277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738493 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.025 local terms energy: -158.413824 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.971 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -565.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236991 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.042 local terms energy: -155.302181 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -557.798643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079048 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.567328 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -553.826767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138834 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.026 local terms energy: -154.089629 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -531.568262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234420 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.236 local terms energy: -134.267868 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -48.990 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -516.022598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.022598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.621244 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.075 local terms energy: -131.756695 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -515.910290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.910290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572219 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.160 local terms energy: -141.676500 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -515.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808531 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.089 local terms energy: -145.256194 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -580.935769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199476 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.000 local terms energy: -169.273063 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -573.245311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350351 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.050 local terms energy: -162.037445 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -569.980478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205536 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.015 local terms energy: -160.479746 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -568.144625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265027 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.122 local terms energy: -164.043040 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.315 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.056228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262624 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.002 local terms energy: -152.034751 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -550.169091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584334 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.000 local terms energy: -160.400461 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -520.121911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179501 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.307 local terms energy: -139.625522 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -520.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414016 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.216 local terms energy: -153.708523 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -532.570494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.811039 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.038 local terms energy: -145.538869 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -50.384 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -518.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299544 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.044 local terms energy: -132.694226 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -583.282547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793579 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.927935 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -52.759 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -567.343906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973015 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.002 local terms energy: -158.887949 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.653 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -561.199478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665908 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.004 local terms energy: -160.924893 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -565.833645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022430 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.320 local terms energy: -157.227608 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.759 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -557.780915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062208 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.388908 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -534.153397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041130 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.007 local terms energy: -153.569537 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -544.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335866 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.322 local terms energy: -140.944488 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -45.384 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -531.127087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.871995 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.906314 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -51.249 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -507.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303372 (E_RNA) where: Base-Base interactions energy: -367.946 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.657 local terms energy: -141.013827 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -48.505 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -507.163772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470152 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.157 local terms energy: -141.685208 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -579.942681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303768 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.004 local terms energy: -163.265836 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -577.883326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150116 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.027 local terms energy: -159.089907 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -565.418459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073403 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.000 local terms energy: -160.539554 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -562.102435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732348 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.297 local terms energy: -154.024296 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -528.351864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662949 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.290 local terms energy: -136.696098 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -50.030 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: 450 Temperature: 1.150000 Total energy: -547.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697460 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.294 local terms energy: -150.858828 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -547.503832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.705032 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.123 local terms energy: -148.281088 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -546.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083489 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.011 local terms energy: -154.422492 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -507.231552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300340 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.299 local terms energy: -136.402262 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -506.063247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.198875 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.023 local terms energy: -134.780245 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -579.815365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889453 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.002 local terms energy: -155.687479 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -568.334775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455554 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.001 local terms energy: -166.186942 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -561.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092017 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.043 local terms energy: -161.716636 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -558.517516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112926 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.003 local terms energy: -159.130622 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -46.804 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -532.579436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044052 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.162 local terms energy: -135.404032 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -544.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150025 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.004 local terms energy: -150.381316 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -554.913696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288066 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.000 local terms energy: -156.051973 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -52.445 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -537.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732772 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.012 local terms energy: -140.272738 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -507.548825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149392 (E_RNA) where: Base-Base interactions energy: -376.671 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.487 local terms energy: -134.209556 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -482.587924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333483 (E_RNA) where: Base-Base interactions energy: -358.659 where: short stacking energy: -129.645 Base-Backbone interact. energy: -0.158 local terms energy: -127.516472 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -577.712736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940098 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.245 local terms energy: -163.014208 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -571.214251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556894 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.004 local terms energy: -163.526677 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -559.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957471 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.166 local terms energy: -150.167333 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -48.943 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -547.964539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524145 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.569 local terms energy: -146.611995 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -553.829885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861285 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.001 local terms energy: -152.856190 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -46.770 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -522.889260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961141 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.729 local terms energy: -146.914178 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -537.414600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697710 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.003 local terms energy: -144.564414 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.009 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -529.576736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365272 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.015 local terms energy: -140.929543 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -528.668635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.668635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528889 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.131 local terms energy: -151.477432 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -495.713542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579203 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.001 local terms energy: -130.296712 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -47.624 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -572.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413034 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.420 local terms energy: -162.359437 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.335 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -569.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636548 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.001 local terms energy: -157.102178 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -572.706667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086800 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.064841 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -550.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930266 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -146.002 Base-Backbone interact. energy: -1.095 local terms energy: -155.988982 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -44.694 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -556.445391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831760 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.001 local terms energy: -150.172726 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -547.163340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992019 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -140.116586 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -49.973 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -509.486031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720624 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.060 local terms energy: -133.427372 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -524.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431756 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.066 local terms energy: -137.456388 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.964 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -526.627418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.627418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.135672 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.249 local terms energy: -136.542711 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -497.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.467175 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.160 local terms energy: -125.048889 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -579.652949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038155 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.002 local terms energy: -171.510252 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.400 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -574.223620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571321 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.045673 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -561.428947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517685 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.219 local terms energy: -154.651086 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -565.901441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027390 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.010 local terms energy: -161.343996 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.138 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.967748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314210 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.042 local terms energy: -162.394286 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -547.109131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370615 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.003 local terms energy: -141.814311 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -530.120227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560997 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.007 local terms energy: -145.443004 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -507.912229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.912229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419508 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -138.921 Base-Backbone interact. energy: 0.343 local terms energy: -134.314945 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -518.653295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568845 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.080 local terms energy: -145.884429 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 1.916 (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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -501.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497062 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -144.041 Base-Backbone interact. energy: 1.713 local terms energy: -132.344097 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -583.108717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242507 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.000 local terms energy: -170.949344 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -577.919050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137364 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.988707 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -566.019636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909870 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.003 local terms energy: -167.032349 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -565.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645339 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.003 local terms energy: -156.249792 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.935 (S_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: 455 Temperature: 1.100000 Total energy: -547.942484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498330 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.159 local terms energy: -150.183677 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.229 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -543.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394261 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.011 local terms energy: -145.383619 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -545.047074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507481 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.001 local terms energy: -147.154306 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -539.907174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.907174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337376 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.002 local terms energy: -146.705704 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -509.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522218 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.579 local terms energy: -136.015928 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -526.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597378 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.001 local terms energy: -141.921822 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -586.768213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302072 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.064220 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -578.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189709 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.000 local terms energy: -160.375161 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -51.325 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -563.229748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817388 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.950954 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -551.309817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506195 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.290 local terms energy: -152.508039 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -549.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809452 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.001 local terms energy: -146.677943 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -546.310275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654437 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.008 local terms energy: -138.425953 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -548.339422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793864 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.126 local terms energy: -149.421363 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -538.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876366 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.017 local terms energy: -140.694267 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -505.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883817 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.338 local terms energy: -141.251236 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -511.421343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231007 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.635 local terms energy: -137.692050 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -578.677614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703127 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.000 local terms energy: -160.959374 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -567.867589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457191 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.016 local terms energy: -159.470496 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -577.336187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046222 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.002 local terms energy: -163.752095 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -573.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813848 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.000 local terms energy: -165.959832 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -550.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230081 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.003 local terms energy: -143.602310 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -545.110375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370044 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.001 local terms energy: -144.783376 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -540.618479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.618479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229165 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.042 local terms energy: -149.099807 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -506.759458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495559 (E_RNA) where: Base-Base interactions energy: -366.654 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.265 local terms energy: -141.313578 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -521.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573766 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.002 local terms energy: -131.607069 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -501.579025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870893 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.023 local terms energy: -144.611200 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 1.292 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -586.660013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103161 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -166.784844 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.261 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -574.305614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736998 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.243 local terms energy: -164.845399 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -52.975 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -566.548670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982233 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.021 local terms energy: -157.574210 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -561.592319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294693 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -157.734 Base-Backbone interact. energy: 0.068 local terms energy: -159.623806 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.635 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -549.097799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233882 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.002 local terms energy: -152.100584 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -543.670505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533156 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.005 local terms energy: -148.881219 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.489 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -517.234810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.234810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638092 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.400 local terms energy: -137.828101 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -517.250746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.250746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.856876 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.460 local terms energy: -142.126955 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -44.471 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -516.633047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419065 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.013 local terms energy: -144.654419 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.677 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -500.935883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.234269 (E_RNA) where: Base-Base interactions energy: -377.678 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.001 local terms energy: -125.770693 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -577.191265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393696 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.157 local terms energy: -154.602966 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -576.866220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102934 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -157.802 Base-Backbone interact. energy: 0.242 local terms energy: -164.346637 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -568.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288615 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.443184 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.146 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -568.411162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640423 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.002 local terms energy: -157.833823 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.948 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -540.360947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156450 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.008 local terms energy: -153.275700 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -550.544671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763808 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.004 local terms energy: -141.312463 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -496.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.918145 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.383 local terms energy: -140.991480 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -536.977424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246750 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -152.666 Base-Backbone interact. energy: 1.608 local terms energy: -141.884069 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -531.578720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.578720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100516 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.002 local terms energy: -146.785094 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.476 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -493.715221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285611 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -133.570 Base-Backbone interact. energy: -1.099 local terms energy: -145.990171 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -583.986349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454351 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.936700 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -568.807660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134314 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.002 local terms energy: -159.155158 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -560.942785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269033 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.001 local terms energy: -147.056939 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658418 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.014 local terms energy: -163.375277 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -549.502862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673817 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.001 local terms energy: -149.286359 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -533.710655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591254 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.001 local terms energy: -143.613996 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -538.078174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.078174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594787 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.331 local terms energy: -136.034981 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.495 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: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -508.303987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.606143 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -138.209 Base-Backbone interact. energy: -0.492 local terms energy: -148.824208 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 6.302 (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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -525.496723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678083 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.001 local terms energy: -147.466185 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.227 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -526.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581091 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.156 local terms energy: -139.914645 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -584.210458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.314498 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.163 local terms energy: -165.219228 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.104 (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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -576.810913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.810913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055420 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.254114 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.692 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -567.741194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883392 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.694549 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -561.553862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263181 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.045017 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.900 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -546.406466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848780 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.607 local terms energy: -151.830899 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.881 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -540.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808317 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.000 local terms energy: -145.527078 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -538.545481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220858 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.001 local terms energy: -141.375445 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -531.482295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696764 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.023 local terms energy: -143.953236 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.826 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -493.808888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.808888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.716137 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.146 local terms energy: -117.443136 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -514.701692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907780 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.005 local terms energy: -130.954371 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -577.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162736 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.002 local terms energy: -149.546197 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -578.537052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255417 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.240 local terms energy: -161.489805 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.662417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088878 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.524 local terms energy: -156.099564 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.766 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -559.197116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582945 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.739473 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -546.965045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443252 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.002 local terms energy: -143.060626 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -49.269 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -553.460830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859399 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.006 local terms energy: -146.056625 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -543.714301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.714301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496003 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -154.239 Base-Backbone interact. energy: 0.391 local terms energy: -143.008965 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -537.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.269746 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.280 local terms energy: -162.814271 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -518.419179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.732240 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.000 local terms energy: -144.582760 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.992 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -477.856670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.856670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224419 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -135.328 Base-Backbone interact. energy: 1.524 local terms energy: -119.617443 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -584.362305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843219 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.005 local terms energy: -164.415591 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.015 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -576.552675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019137 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.001 local terms energy: -158.541808 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -559.286838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733312 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -152.155228 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.760 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -558.001733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891737 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.008 local terms energy: -154.962239 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -547.220968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621997 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.001 local terms energy: -147.651337 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -549.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599009 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.041 local terms energy: -147.116353 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.388 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -541.415339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898488 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.001 local terms energy: -146.079475 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -537.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604695 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.123 local terms energy: -132.291216 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -531.505014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015479 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.006 local terms energy: -150.435091 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.390 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -474.038446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.872081 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.477 local terms energy: -130.026925 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -572.622865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844666 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -151.277066 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.637 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -575.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606145 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.241 local terms energy: -160.793490 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -572.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069428 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.002 local terms energy: -155.292879 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.322 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: 464 Temperature: 1.050000 Total energy: -564.507931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795471 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.460618 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.288 (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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -549.883925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082486 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.001 local terms energy: -149.556310 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -544.089721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695577 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.003 local terms energy: -145.572034 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -49.223 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -536.283827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792554 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.009 local terms energy: -152.636345 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -51.169 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -538.157729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.157729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581701 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.021 local terms energy: -145.199271 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -517.138794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679867 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.008 local terms energy: -136.640632 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -49.090 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -482.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823023 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.779 local terms energy: -127.538682 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 4.116 (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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -578.092582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098450 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.003 local terms energy: -164.399240 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.398 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -577.126415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.126415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496215 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.008 local terms energy: -158.383678 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -574.273403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529912 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.001 local terms energy: -153.293113 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.208 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -558.093815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.333241 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.017 local terms energy: -151.672492 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.991 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: 465 Temperature: 1.100000 Total energy: -547.926079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386542 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -155.636 Base-Backbone interact. energy: 0.197 local terms energy: -149.977703 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -555.918296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280611 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.001 local terms energy: -148.787866 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -556.243714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659921 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.006 local terms energy: -161.526989 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -503.229693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627110 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.126 local terms energy: -115.268396 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -504.668460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.394735 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.836 local terms energy: -129.297946 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -474.220287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.220287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689696 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -128.797 Base-Backbone interact. energy: 0.049 local terms energy: -131.550508 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -578.617470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746919 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.031 local terms energy: -163.018681 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.750331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106971 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.488346 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.651 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -567.207147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.275471 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.115 local terms energy: -150.883346 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -554.801833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328481 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.004 local terms energy: -153.555570 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -556.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577729 (E_RNA) where: Base-Base interactions energy: -395.877 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.699554 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.436 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -558.394892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657410 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.004 local terms energy: -146.921408 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -543.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.210926 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.062 local terms energy: -144.173654 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -509.542234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676486 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.012 local terms energy: -133.032558 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -47.709 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -527.020753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.020753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093389 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.000 local terms energy: -136.260615 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -504.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182740 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.046 local terms energy: -136.793518 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -576.020931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287460 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.004 local terms energy: -165.240766 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -51.582 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: 467 Temperature: 0.950000 Total energy: -552.481358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776689 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.011 local terms energy: -150.189946 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -564.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827084 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.004 local terms energy: -156.361611 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -559.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621936 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -151.173709 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -552.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581971 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.413 local terms energy: -155.632490 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -543.116494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.632327 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.238 local terms energy: -143.854281 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -542.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538919 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.005 local terms energy: -144.788302 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -522.550986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125264 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.042 local terms energy: -127.605074 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -498.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321541 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.306 local terms energy: -127.785834 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -499.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.949299 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -133.975 Base-Backbone interact. energy: 2.227 local terms energy: -130.792388 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -581.636923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754822 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.241 local terms energy: -160.640517 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -550.352941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775076 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.127 local terms energy: -148.826248 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -556.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886767 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.004 local terms energy: -153.690929 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -560.502455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604598 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.123 local terms energy: -158.068268 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -50.614 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -562.058000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186846 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -153.947822 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -537.326938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737375 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.003 local terms energy: -150.181847 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.316 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -540.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510727 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.003 local terms energy: -144.656038 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -542.198840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144929 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.001 local terms energy: -150.688527 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. 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: -512.826065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539291 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.277 local terms energy: -129.159464 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -45.447 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -487.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438866 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.453 local terms energy: -133.457908 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) out arg RESULTS//1/ID_520-9f26445e_01 DONE DONE DONE DONE